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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1-172079a9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-172079a9/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................(((..(((((((((((((.((((...))))..))))))).)))))))))....._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_DIST_RNA) chem. 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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_DIST_RNA) chem. 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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_DIST_RNA) chem. 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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_DIST_RNA) chem. 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: 1150.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1441.040 (S_DIST_RNA) chem. 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: -513.390212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.390212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696455 (E_RNA) where: Base-Base interactions energy: -311.636 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.458 local terms energy: -218.603012 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 17.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -494.659588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702256 (E_RNA) where: Base-Base interactions energy: -309.234 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.442 local terms energy: -198.026097 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 13.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -485.900519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.571178 (E_RNA) where: Base-Base interactions energy: -324.545 where: short stacking energy: -140.371 Base-Backbone interact. energy: 1.647 local terms energy: -180.673201 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. 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: -510.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774734 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.088 local terms energy: -208.337321 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 14.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -456.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.334896 (E_RNA) where: Base-Base interactions energy: -284.300 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.478 local terms energy: -185.557588 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 13.396 (S_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: -437.565931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.565931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970306 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.383 local terms energy: -171.278109 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. 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: -410.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.862213 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -107.085 Base-Backbone interact. energy: -1.153 local terms energy: -173.136952 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 10.951 (S_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: -383.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.986175 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.088 local terms energy: -148.197832 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 19.524 (S_DIST_RNA) chem. 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: -393.628968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.628968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506071 (E_RNA) where: Base-Base interactions energy: -279.110 where: short stacking energy: -113.526 Base-Backbone interact. energy: 0.318 local terms energy: -120.713832 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -374.327020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.327020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282955 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -107.753 Base-Backbone interact. energy: 7.272 local terms energy: -150.548612 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 19.956 (S_DIST_RNA) chem. 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: -583.168603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703602 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.416 local terms energy: -201.150630 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -580.849175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093143 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.137 local terms energy: -204.902513 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -524.250501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.250501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881100 (E_RNA) where: Base-Base interactions energy: -345.287 where: short stacking energy: -150.459 Base-Backbone interact. energy: -1.386 local terms energy: -183.207785 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -545.725744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561089 (E_RNA) where: Base-Base interactions energy: -348.688 where: short stacking energy: -147.719 Base-Backbone interact. energy: 1.125 local terms energy: -208.998052 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -539.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.424907 (E_RNA) where: Base-Base interactions energy: -349.142 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.321 local terms energy: -198.961543 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 8.550 (S_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: -482.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702220 (E_RNA) where: Base-Base interactions energy: -300.258 where: short stacking energy: -142.227 Base-Backbone interact. energy: 0.388 local terms energy: -193.831768 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. 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: -506.018423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.018423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584057 (E_RNA) where: Base-Base interactions energy: -329.813 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.526 local terms energy: -181.245337 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 5.566 (S_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: -505.197792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.197792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913747 (E_RNA) where: Base-Base interactions energy: -331.729 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.724 local terms energy: -178.460202 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -439.816925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027296 (E_RNA) where: Base-Base interactions energy: -315.849 where: short stacking energy: -124.702 Base-Backbone interact. energy: 0.724 local terms energy: -137.902781 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 13.210 (S_DIST_RNA) chem. 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: -412.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.391881 (E_RNA) where: Base-Base interactions energy: -268.424 where: short stacking energy: -121.337 Base-Backbone interact. energy: -1.454 local terms energy: -152.513646 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -640.997956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.724083 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -184.202 Base-Backbone interact. energy: -0.380 local terms energy: -217.506130 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -595.673477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788062 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -167.620 Base-Backbone interact. energy: 2.881 local terms energy: -207.411698 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -582.674994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312151 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -182.507 Base-Backbone interact. energy: -0.083 local terms energy: -217.995577 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 14.637 (S_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: 4 Temperature: 1.050000 Total energy: -526.416680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.285159 (E_RNA) where: Base-Base interactions energy: -334.221 where: short stacking energy: -151.967 Base-Backbone interact. energy: -1.094 local terms energy: -197.970459 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 6.868 (S_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: 4 Temperature: 1.100000 Total energy: -606.485162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791325 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -173.854 Base-Backbone interact. energy: 0.601 local terms energy: -203.891072 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -501.266227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.266227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.089107 (E_RNA) where: Base-Base interactions energy: -315.256 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.389 local terms energy: -192.444024 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -511.872889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.872889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401078 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -130.703 Base-Backbone interact. energy: -1.314 local terms energy: -200.065293 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 8.528 (S_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: -524.393056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.393056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427542 (E_RNA) where: Base-Base interactions energy: -339.302 where: short stacking energy: -146.384 Base-Backbone interact. energy: 2.368 local terms energy: -193.493680 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -442.513366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.489797 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -108.325 Base-Backbone interact. energy: -1.493 local terms energy: -159.005224 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -458.519324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737319 (E_RNA) where: Base-Base interactions energy: -311.209 where: short stacking energy: -132.535 Base-Backbone interact. energy: 0.589 local terms energy: -154.117048 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -655.151106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.151106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.770489 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -193.208 Base-Backbone interact. energy: -0.919 local terms energy: -222.466304 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -596.699820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.147896 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.418 local terms energy: -221.364366 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -566.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656211 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.278 local terms energy: -211.260518 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -648.383453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.383453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.685458 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -179.699 Base-Backbone interact. energy: -0.622 local terms energy: -228.298698 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -502.864090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554643 (E_RNA) where: Base-Base interactions energy: -328.025 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.294 local terms energy: -189.234853 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 14.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -523.353678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280688 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -127.531 Base-Backbone interact. energy: 0.689 local terms energy: -182.486324 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 10.927 (S_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: 5 Temperature: 1.200000 Total energy: -444.329338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.329338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.714894 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -119.789 Base-Backbone interact. energy: 1.662 local terms energy: -192.052570 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 15.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -499.020277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.020277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.629076 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -150.318 Base-Backbone interact. energy: -1.435 local terms energy: -177.372590 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -433.570375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.570375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221684 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -112.355 Base-Backbone interact. energy: -1.458 local terms energy: -187.230195 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -489.151116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.151116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670842 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -139.858 Base-Backbone interact. energy: 0.621 local terms energy: -175.601646 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -687.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.130386 (E_RNA) where: Base-Base interactions energy: -462.751 where: short stacking energy: -194.212 Base-Backbone interact. energy: -0.607 local terms energy: -225.772847 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -578.670176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790550 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -166.935 Base-Backbone interact. energy: -1.560 local terms energy: -223.390600 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 13.120 (S_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: -715.919835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.919835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.163724 (E_RNA) where: Base-Base interactions energy: -484.965 where: short stacking energy: -201.343 Base-Backbone interact. energy: 1.205 local terms energy: -233.403309 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -549.033301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778663 (E_RNA) where: Base-Base interactions energy: -354.306 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.249 local terms energy: -203.223416 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 8.745 (S_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: -591.665034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422839 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -163.465 Base-Backbone interact. energy: -1.461 local terms energy: -185.860370 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -525.300012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.300012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.075339 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -135.198 Base-Backbone interact. energy: 2.077 local terms energy: -173.705828 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -504.046156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.046156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.160843 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -129.388 Base-Backbone interact. energy: -1.416 local terms energy: -165.492707 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -457.162283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.162283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.858638 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -120.496 Base-Backbone interact. energy: -1.733 local terms energy: -169.017788 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -560.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961756 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -159.067 Base-Backbone interact. energy: 3.791 local terms energy: -199.239962 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -428.250293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.250293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.852664 (E_RNA) where: Base-Base interactions energy: -276.424 where: short stacking energy: -121.072 Base-Backbone interact. energy: -1.096 local terms energy: -160.332599 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -695.053354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.053354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.875309 (E_RNA) where: Base-Base interactions energy: -457.576 where: short stacking energy: -209.330 Base-Backbone interact. energy: -0.336 local terms energy: -238.963602 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 1.822 (S_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: -728.723489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.723489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.517149 (E_RNA) where: Base-Base interactions energy: -495.832 where: short stacking energy: -217.024 Base-Backbone interact. energy: -0.314 local terms energy: -234.370867 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -570.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790336 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -149.049 Base-Backbone interact. energy: 0.526 local terms energy: -204.891965 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 14.550 (S_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: -611.347994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507300 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -151.695 Base-Backbone interact. energy: 1.496 local terms energy: -220.937593 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 2.159 (S_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: 7 Temperature: 1.100000 Total energy: -549.959805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.959805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.488594 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -158.748 Base-Backbone interact. energy: -1.644 local terms energy: -197.536137 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -533.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207725 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.181 local terms energy: -195.390804 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -496.433367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.433367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224170 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.045 local terms energy: -168.542912 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 6.791 (S_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: -564.269467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696722 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.025 local terms energy: -182.719650 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -453.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.570037 (E_RNA) where: Base-Base interactions energy: -315.526 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.663 local terms energy: -144.381559 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 7.275 (S_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: -432.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.359511 (E_RNA) where: Base-Base interactions energy: -281.122 where: short stacking energy: -115.461 Base-Backbone interact. energy: 3.885 local terms energy: -172.121968 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 17.311 (S_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: -773.983089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.983089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.228084 (E_RNA) where: Base-Base interactions energy: -525.747 where: short stacking energy: -224.706 Base-Backbone interact. energy: 0.468 local terms energy: -250.949766 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -698.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.898750 (E_RNA) where: Base-Base interactions energy: -467.618 where: short stacking energy: -198.501 Base-Backbone interact. energy: -0.469 local terms energy: -233.811995 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -659.741605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.741605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.835358 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -199.497 Base-Backbone interact. energy: 1.848 local terms energy: -217.302730 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -557.078035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393831 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -161.227 Base-Backbone interact. energy: -1.748 local terms energy: -197.113333 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -561.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713847 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.256 local terms energy: -188.332233 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 4.497 (S_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: 8 Temperature: 1.150000 Total energy: -532.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832961 (E_RNA) where: Base-Base interactions energy: -348.632 where: short stacking energy: -142.952 Base-Backbone interact. energy: -1.191 local terms energy: -190.009839 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -573.098022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174660 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -160.701 Base-Backbone interact. energy: 9.227 local terms energy: -189.609944 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -479.858096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.858096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.272568 (E_RNA) where: Base-Base interactions energy: -318.728 where: short stacking energy: -138.785 Base-Backbone interact. energy: 5.436 local terms energy: -173.980625 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -459.569448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.315582 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -124.311 Base-Backbone interact. energy: 0.752 local terms energy: -162.855763 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 17.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -474.926076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.883025 (E_RNA) where: Base-Base interactions energy: -322.184 where: short stacking energy: -119.400 Base-Backbone interact. energy: -0.673 local terms energy: -156.025484 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 3.957 (S_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: -775.683209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.683209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.738544 (E_RNA) where: Base-Base interactions energy: -540.334 where: short stacking energy: -230.597 Base-Backbone interact. energy: -0.730 local terms energy: -236.674252 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. 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: -693.534205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.534205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.785728 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -199.082 Base-Backbone interact. energy: -1.234 local terms energy: -242.320801 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -653.686387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.686387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.384467 (E_RNA) where: Base-Base interactions energy: -449.721 where: short stacking energy: -173.750 Base-Backbone interact. energy: 0.521 local terms energy: -206.184335 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -560.727064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394703 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -156.875 Base-Backbone interact. energy: 3.280 local terms energy: -208.320963 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 14.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -565.358402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284700 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.463 local terms energy: -195.330551 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -601.658227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.478269 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -167.131 Base-Backbone interact. energy: 1.655 local terms energy: -193.336651 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -506.118264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199509 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -134.813 Base-Backbone interact. energy: -2.191 local terms energy: -171.917115 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -514.515875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783731 (E_RNA) where: Base-Base interactions energy: -352.027 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.020 local terms energy: -174.736596 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -490.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732206 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.470 local terms energy: -160.621504 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -508.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310954 (E_RNA) where: Base-Base interactions energy: -325.128 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.135 local terms energy: -191.047824 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 7.622 (S_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: -798.215543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.215543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.534115 (E_RNA) where: Base-Base interactions energy: -542.082 where: short stacking energy: -239.607 Base-Backbone interact. energy: -0.579 local terms energy: -256.872856 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -713.482131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.482131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.476027 (E_RNA) where: Base-Base interactions energy: -482.013 where: short stacking energy: -199.223 Base-Backbone interact. energy: -1.798 local terms energy: -230.664816 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -644.632192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.632192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.721559 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -193.063 Base-Backbone interact. energy: -0.241 local terms energy: -205.234757 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -622.275662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.275662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.133812 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -186.377 Base-Backbone interact. energy: 0.447 local terms energy: -210.913761 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -632.685696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.685696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.903321 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -178.064 Base-Backbone interact. energy: 0.400 local terms energy: -202.555161 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -584.837543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607786 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -165.857 Base-Backbone interact. energy: 1.066 local terms energy: -196.648337 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -537.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300782 (E_RNA) where: Base-Base interactions energy: -350.904 where: short stacking energy: -159.318 Base-Backbone interact. energy: -3.316 local terms energy: -199.081474 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 15.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -512.295447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.295447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515343 (E_RNA) where: Base-Base interactions energy: -337.901 where: short stacking energy: -144.925 Base-Backbone interact. energy: -1.237 local terms energy: -177.376739 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -503.436040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252279 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -149.971 Base-Backbone interact. energy: 2.241 local terms energy: -165.860608 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 3.816 (S_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: 10 Temperature: 1.350000 Total energy: -482.179918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.179918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.025173 (E_RNA) where: Base-Base interactions energy: -319.960 where: short stacking energy: -112.690 Base-Backbone interact. energy: 2.423 local terms energy: -171.488432 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 6.845 (S_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: -782.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.942143 (E_RNA) where: Base-Base interactions energy: -532.669 where: short stacking energy: -217.551 Base-Backbone interact. energy: -0.826 local terms energy: -250.447821 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -753.809989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.809989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.265105 (E_RNA) where: Base-Base interactions energy: -503.654 where: short stacking energy: -214.965 Base-Backbone interact. energy: -1.572 local terms energy: -250.039320 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -668.421399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.421399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.169750 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -201.092 Base-Backbone interact. energy: -0.745 local terms energy: -226.190441 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -675.030286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.964440 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -178.155 Base-Backbone interact. energy: -1.104 local terms energy: -226.354324 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. 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: -601.926921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707009 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -179.791 Base-Backbone interact. energy: -0.993 local terms energy: -192.575201 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -627.422985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.422985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.529717 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -181.756 Base-Backbone interact. energy: -1.742 local terms energy: -209.617554 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -524.210398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819997 (E_RNA) where: Base-Base interactions energy: -354.856 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.267 local terms energy: -179.697584 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -517.840618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.840618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110347 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.465 local terms energy: -171.589633 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -489.988224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.988224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.997600 (E_RNA) where: Base-Base interactions energy: -326.957 where: short stacking energy: -126.102 Base-Backbone interact. energy: 0.123 local terms energy: -166.164321 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 3.009 (S_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: 11 Temperature: 1.350000 Total energy: -524.483598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975028 (E_RNA) where: Base-Base interactions energy: -333.840 where: short stacking energy: -139.064 Base-Backbone interact. energy: -1.139 local terms energy: -199.996532 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -792.553128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.553128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.195811 (E_RNA) where: Base-Base interactions energy: -524.154 where: short stacking energy: -241.463 Base-Backbone interact. energy: -0.212 local terms energy: -269.829840 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -82.167 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -757.469488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.469488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.926170 (E_RNA) where: Base-Base interactions energy: -517.942 where: short stacking energy: -210.371 Base-Backbone interact. energy: 0.474 local terms energy: -242.458051 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -698.323398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.323398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.797432 (E_RNA) where: Base-Base interactions energy: -471.378 where: short stacking energy: -188.690 Base-Backbone interact. energy: -1.946 local terms energy: -226.473457 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -681.601329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.601329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.680254 (E_RNA) where: Base-Base interactions energy: -461.112 where: short stacking energy: -202.919 Base-Backbone interact. energy: -0.225 local terms energy: -222.343709 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -640.809834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.809834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.678772 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -195.160 Base-Backbone interact. energy: -1.235 local terms energy: -212.404176 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -590.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425493 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -160.328 Base-Backbone interact. energy: -1.518 local terms energy: -196.539602 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -526.718297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.718297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.292135 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.540 local terms energy: -199.010210 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -551.242091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600283 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -180.737 Base-Backbone interact. energy: 0.608 local terms energy: -176.095041 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -565.721362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793514 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.303 local terms energy: -180.364066 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -484.856303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.856303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.003248 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.518 local terms energy: -162.491372 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -788.968040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.968040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.300454 (E_RNA) where: Base-Base interactions energy: -532.959 where: short stacking energy: -241.352 Base-Backbone interact. energy: -0.435 local terms energy: -255.905690 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -762.436800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.436800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.100645 (E_RNA) where: Base-Base interactions energy: -516.930 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.390 local terms energy: -246.780542 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -721.826211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.826211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.740757 (E_RNA) where: Base-Base interactions energy: -507.908 where: short stacking energy: -198.274 Base-Backbone interact. energy: -0.602 local terms energy: -214.230623 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -675.030759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.760305 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -192.904 Base-Backbone interact. energy: -1.195 local terms energy: -236.565559 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -661.610913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.610913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.350860 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -185.922 Base-Backbone interact. energy: -0.813 local terms energy: -225.152811 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -580.491403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998340 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -154.754 Base-Backbone interact. energy: 3.174 local terms energy: -224.931974 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -536.059144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127530 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -149.072 Base-Backbone interact. energy: 0.256 local terms energy: -179.076870 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -581.524961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243362 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -152.935 Base-Backbone interact. energy: 0.762 local terms energy: -194.040302 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 3.718 (S_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: 13 Temperature: 1.300000 Total energy: -481.459092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.459092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474134 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -130.971 Base-Backbone interact. energy: 0.124 local terms energy: -191.809408 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 19.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -491.438191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.833825 (E_RNA) where: Base-Base interactions energy: -349.025 where: short stacking energy: -167.153 Base-Backbone interact. energy: 0.043 local terms energy: -147.852056 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 5.396 (S_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: 14 Temperature: 0.900000 Total energy: -782.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.653000 (E_RNA) where: Base-Base interactions energy: -529.396 where: short stacking energy: -233.838 Base-Backbone interact. energy: -1.052 local terms energy: -253.205202 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -767.950519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.950519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.912180 (E_RNA) where: Base-Base interactions energy: -529.407 where: short stacking energy: -218.951 Base-Backbone interact. energy: -0.036 local terms energy: -240.469514 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 1.962 (S_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: 14 Temperature: 1.000000 Total energy: -707.920518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.920518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.433494 (E_RNA) where: Base-Base interactions energy: -476.198 where: short stacking energy: -207.981 Base-Backbone interact. energy: -1.368 local terms energy: -230.867630 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -64.891 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -744.386894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.386894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.402537 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -210.325 Base-Backbone interact. energy: -0.269 local terms energy: -235.955615 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -669.689932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.689932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.910349 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -192.546 Base-Backbone interact. energy: -1.762 local terms energy: -225.721379 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -580.161531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192877 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -165.130 Base-Backbone interact. energy: 0.118 local terms energy: -200.341694 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 7.031 (S_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: 14 Temperature: 1.200000 Total energy: -603.150586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845642 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -175.363 Base-Backbone interact. energy: 0.745 local terms energy: -207.163444 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -524.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717344 (E_RNA) where: Base-Base interactions energy: -345.626 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.881 local terms energy: -182.210144 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -532.310425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524307 (E_RNA) where: Base-Base interactions energy: -351.174 where: short stacking energy: -145.206 Base-Backbone interact. energy: 0.838 local terms energy: -187.188643 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -463.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.313924 (E_RNA) where: Base-Base interactions energy: -324.470 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.381 local terms energy: -157.462505 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 18.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -774.668264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.668264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.771060 (E_RNA) where: Base-Base interactions energy: -521.995 where: short stacking energy: -217.239 Base-Backbone interact. energy: -1.774 local terms energy: -253.002026 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -782.865024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.865024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.250256 (E_RNA) where: Base-Base interactions energy: -549.502 where: short stacking energy: -226.716 Base-Backbone interact. energy: 0.778 local terms energy: -235.526100 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -699.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.247627 (E_RNA) where: Base-Base interactions energy: -474.436 where: short stacking energy: -209.450 Base-Backbone interact. energy: -0.860 local terms energy: -224.951878 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -745.927306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.927306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.607326 (E_RNA) where: Base-Base interactions energy: -516.822 where: short stacking energy: -209.681 Base-Backbone interact. energy: -0.649 local terms energy: -230.136689 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -658.469433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.469433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.276903 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -181.816 Base-Backbone interact. energy: -1.039 local terms energy: -234.591527 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -592.786635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338247 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.333 local terms energy: -212.041743 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -556.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612051 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -138.565 Base-Backbone interact. energy: -1.093 local terms energy: -184.353377 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -534.818193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901797 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -161.630 Base-Backbone interact. energy: -1.100 local terms energy: -181.380017 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -588.270822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373457 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.631 local terms energy: -204.872785 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -486.593263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.593263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.743888 (E_RNA) where: Base-Base interactions energy: -315.412 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.864 local terms energy: -185.468318 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 15.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -803.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.433132 (E_RNA) where: Base-Base interactions energy: -546.909 where: short stacking energy: -224.918 Base-Backbone interact. energy: -0.607 local terms energy: -258.916445 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 2.945 (S_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: -756.498555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.498555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.375138 (E_RNA) where: Base-Base interactions energy: -509.525 where: short stacking energy: -226.926 Base-Backbone interact. energy: -0.660 local terms energy: -249.189997 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -776.153398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.153398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.388254 (E_RNA) where: Base-Base interactions energy: -534.395 where: short stacking energy: -235.283 Base-Backbone interact. energy: -0.079 local terms energy: -243.914960 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: 2.235 (S_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: 16 Temperature: 1.050000 Total energy: -691.794606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.794606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.072472 (E_RNA) where: Base-Base interactions energy: -474.903 where: short stacking energy: -206.746 Base-Backbone interact. energy: 0.145 local terms energy: -219.314858 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -659.050081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.050081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.463203 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -187.326 Base-Backbone interact. energy: -0.862 local terms energy: -228.815548 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -615.218724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.218724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016790 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -180.371 Base-Backbone interact. energy: -0.092 local terms energy: -189.458421 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -583.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124488 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -174.991 Base-Backbone interact. energy: -1.671 local terms energy: -205.889376 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 3.902 (S_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: 16 Temperature: 1.250000 Total energy: -527.743411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.585514 (E_RNA) where: Base-Base interactions energy: -340.155 where: short stacking energy: -143.642 Base-Backbone interact. energy: -1.534 local terms energy: -190.897049 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -599.671943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855765 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.122 local terms energy: -202.949277 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 1.184 (S_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: 16 Temperature: 1.350000 Total energy: -484.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.026418 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -132.651 Base-Backbone interact. energy: -1.070 local terms energy: -172.104751 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -806.993387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.993387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.614719 (E_RNA) where: Base-Base interactions energy: -562.062 where: short stacking energy: -247.846 Base-Backbone interact. energy: -0.563 local terms energy: -248.990649 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -794.425154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.425154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.074708 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -232.557 Base-Backbone interact. energy: -1.327 local terms energy: -254.155496 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -751.757153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.757153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.440888 (E_RNA) where: Base-Base interactions energy: -514.468 where: short stacking energy: -214.962 Base-Backbone interact. energy: -0.320 local terms energy: -237.653143 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -700.652405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.652405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.030752 (E_RNA) where: Base-Base interactions energy: -470.568 where: short stacking energy: -199.192 Base-Backbone interact. energy: -1.212 local terms energy: -230.250310 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -652.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.698938 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -189.415 Base-Backbone interact. energy: 0.257 local terms energy: -214.927910 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -626.375681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.375681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.968365 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.667 local terms energy: -201.188434 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -565.121952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897067 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -165.843 Base-Backbone interact. energy: 1.157 local terms energy: -179.827693 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -610.263636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971412 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -179.657 Base-Backbone interact. energy: -1.689 local terms energy: -202.071502 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -512.430479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.430479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225548 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -156.166 Base-Backbone interact. energy: 0.003 local terms energy: -173.340855 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 6.795 (S_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: 17 Temperature: 1.350000 Total energy: -490.626696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.974200 (E_RNA) where: Base-Base interactions energy: -329.498 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.334 local terms energy: -174.142536 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 13.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -798.740915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.740915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.673568 (E_RNA) where: Base-Base interactions energy: -560.236 where: short stacking energy: -227.822 Base-Backbone interact. energy: 0.792 local terms energy: -241.229194 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -783.322221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.322221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.391661 (E_RNA) where: Base-Base interactions energy: -531.302 where: short stacking energy: -225.317 Base-Backbone interact. energy: -2.078 local terms energy: -252.011358 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -774.713739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.713739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.209122 (E_RNA) where: Base-Base interactions energy: -515.923 where: short stacking energy: -237.146 Base-Backbone interact. energy: -0.201 local terms energy: -260.085368 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -717.867169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.867169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.571791 (E_RNA) where: Base-Base interactions energy: -482.229 where: short stacking energy: -207.557 Base-Backbone interact. energy: -0.251 local terms energy: -237.091699 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -617.819375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.819375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.874712 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -182.039 Base-Backbone interact. energy: 0.625 local terms energy: -210.307555 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 1.055 (S_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: 18 Temperature: 1.150000 Total energy: -649.223156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.007148 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -192.039 Base-Backbone interact. energy: -0.228 local terms energy: -217.863998 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -617.054262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.136271 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -186.082 Base-Backbone interact. energy: 0.384 local terms energy: -198.500678 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -575.239923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697376 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -161.977 Base-Backbone interact. energy: 1.556 local terms energy: -180.966666 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.457 (S_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: 18 Temperature: 1.300000 Total energy: -515.597051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.227489 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -146.449 Base-Backbone interact. energy: 1.069 local terms energy: -172.505440 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -485.838130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.176425 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -142.536 Base-Backbone interact. energy: -1.430 local terms energy: -151.819006 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -821.814969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.814969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.741331 (E_RNA) where: Base-Base interactions energy: -554.656 where: short stacking energy: -242.065 Base-Backbone interact. energy: -2.908 local terms energy: -267.177153 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: 2.926 (S_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: 19 Temperature: 0.950000 Total energy: -802.312828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.312828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.338393 (E_RNA) where: Base-Base interactions energy: -551.768 where: short stacking energy: -231.138 Base-Backbone interact. energy: -0.853 local terms energy: -250.717142 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 1.026 (S_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: 19 Temperature: 1.000000 Total energy: -774.010177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.010177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.917257 (E_RNA) where: Base-Base interactions energy: -532.071 where: short stacking energy: -221.304 Base-Backbone interact. energy: -0.560 local terms energy: -244.285853 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -682.747634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.747634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.437145 (E_RNA) where: Base-Base interactions energy: -456.283 where: short stacking energy: -199.471 Base-Backbone interact. energy: 2.306 local terms energy: -230.460384 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -627.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.879197 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -178.499 Base-Backbone interact. energy: -1.241 local terms energy: -197.445390 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 2.329 (S_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: 19 Temperature: 1.150000 Total energy: -633.093171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.093171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.006065 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -187.643 Base-Backbone interact. energy: -2.012 local terms energy: -205.998265 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -641.660605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.660605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.081904 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.043 local terms energy: -217.803916 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -536.031971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647485 (E_RNA) where: Base-Base interactions energy: -352.549 where: short stacking energy: -143.365 Base-Backbone interact. energy: 0.268 local terms energy: -190.366116 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -513.289837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.289837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.566905 (E_RNA) where: Base-Base interactions energy: -348.626 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.997 local terms energy: -174.944020 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -499.784911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.784911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.337345 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.484 local terms energy: -176.196740 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 16.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -819.918935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.918935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.969211 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -237.747 Base-Backbone interact. energy: -1.903 local terms energy: -263.455951 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 2.050 (S_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: 20 Temperature: 0.950000 Total energy: -769.090239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.090239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.420865 (E_RNA) where: Base-Base interactions energy: -532.192 where: short stacking energy: -204.987 Base-Backbone interact. energy: -0.932 local terms energy: -236.297480 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -788.841084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.841084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.020549 (E_RNA) where: Base-Base interactions energy: -543.642 where: short stacking energy: -230.762 Base-Backbone interact. energy: -0.171 local terms energy: -246.208107 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -691.439504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.439504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.523537 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -190.912 Base-Backbone interact. energy: -0.408 local terms energy: -233.523797 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -654.196549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.196549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.193073 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -194.483 Base-Backbone interact. energy: 0.579 local terms energy: -216.087084 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -626.490900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.490900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.932421 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -179.830 Base-Backbone interact. energy: -1.103 local terms energy: -208.790766 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -640.184976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.184976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.872303 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -191.027 Base-Backbone interact. energy: -1.624 local terms energy: -200.504550 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -549.872802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895403 (E_RNA) where: Base-Base interactions energy: -356.246 where: short stacking energy: -130.974 Base-Backbone interact. energy: 0.890 local terms energy: -196.539412 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -528.769171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.769171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928864 (E_RNA) where: Base-Base interactions energy: -365.579 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.692 local terms energy: -173.658587 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -502.757579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.757579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.258314 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -141.382 Base-Backbone interact. energy: 0.447 local terms energy: -161.928183 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -793.521046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.521046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.000876 (E_RNA) where: Base-Base interactions energy: -535.018 where: short stacking energy: -214.963 Base-Backbone interact. energy: -0.593 local terms energy: -259.389778 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 1.480 (S_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: 21 Temperature: 0.950000 Total energy: -810.399728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.399728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.574398 (E_RNA) where: Base-Base interactions energy: -561.813 where: short stacking energy: -230.337 Base-Backbone interact. energy: -0.481 local terms energy: -249.280276 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -73.666 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -759.832248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.004496 (E_RNA) where: Base-Base interactions energy: -520.693 where: short stacking energy: -229.970 Base-Backbone interact. energy: -0.931 local terms energy: -238.380800 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -649.486871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.486871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.559942 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -185.088 Base-Backbone interact. energy: 1.311 local terms energy: -222.139455 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -681.052543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.052543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.674393 (E_RNA) where: Base-Base interactions energy: -455.958 where: short stacking energy: -190.878 Base-Backbone interact. energy: -1.262 local terms energy: -225.454005 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 1.622 (S_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: 21 Temperature: 1.150000 Total energy: -632.887657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.887657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.645978 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -190.343 Base-Backbone interact. energy: -0.405 local terms energy: -202.126433 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -57.498 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -581.647068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408258 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -143.195 Base-Backbone interact. energy: -1.179 local terms energy: -211.949790 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -541.491470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.491470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749411 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -171.512 Base-Backbone interact. energy: -1.737 local terms energy: -204.759865 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -539.643582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075938 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -150.790 Base-Backbone interact. energy: -1.558 local terms energy: -178.338068 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 1.432 (S_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: 21 Temperature: 1.350000 Total energy: -479.271548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.271548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.262590 (E_RNA) where: Base-Base interactions energy: -339.036 where: short stacking energy: -136.195 Base-Backbone interact. energy: 1.440 local terms energy: -162.665942 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 20.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -841.798011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.798011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.201465 (E_RNA) where: Base-Base interactions energy: -583.427 where: short stacking energy: -250.972 Base-Backbone interact. energy: 1.981 local terms energy: -261.755254 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -787.231713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.231713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.977644 (E_RNA) where: Base-Base interactions energy: -544.272 where: short stacking energy: -217.534 Base-Backbone interact. energy: 2.599 local terms energy: -248.304772 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -751.971153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.971153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.184094 (E_RNA) where: Base-Base interactions energy: -505.455 where: short stacking energy: -221.325 Base-Backbone interact. energy: 0.253 local terms energy: -246.982156 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -673.290582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.290582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.399729 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -205.755 Base-Backbone interact. energy: -0.313 local terms energy: -230.539478 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -675.869462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.869462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.285899 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -209.340 Base-Backbone interact. energy: -0.791 local terms energy: -216.252277 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -653.353875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.353875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.589254 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.922 local terms energy: -221.454227 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -591.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151942 (E_RNA) where: Base-Base interactions energy: -381.569 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.526 local terms energy: -212.056707 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -545.072160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989039 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -168.673 Base-Backbone interact. energy: 2.316 local terms energy: -186.811827 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 6.917 (S_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: 22 Temperature: 1.300000 Total energy: -510.447527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.447527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.173708 (E_RNA) where: Base-Base interactions energy: -343.904 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.540 local terms energy: -170.729161 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -586.606109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109892 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -162.791 Base-Backbone interact. energy: 3.294 local terms energy: -181.370021 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -837.075547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.732162 (E_RNA) where: Base-Base interactions energy: -559.385 where: short stacking energy: -236.725 Base-Backbone interact. energy: -0.255 local terms energy: -278.092752 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -804.665722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.665722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.359176 (E_RNA) where: Base-Base interactions energy: -554.014 where: short stacking energy: -231.255 Base-Backbone interact. energy: -0.993 local terms energy: -251.351321 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -771.454672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.454672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.778774 (E_RNA) where: Base-Base interactions energy: -540.361 where: short stacking energy: -214.938 Base-Backbone interact. energy: 0.750 local terms energy: -234.168349 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -684.279332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.279332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.539560 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -207.711 Base-Backbone interact. energy: -1.516 local terms energy: -240.157679 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -666.096959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.096959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.721101 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -191.538 Base-Backbone interact. energy: -1.210 local terms energy: -226.278004 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 1.624 (S_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: 23 Temperature: 1.150000 Total energy: -638.512620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.512620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.544976 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -186.300 Base-Backbone interact. energy: -1.389 local terms energy: -208.199102 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 2.032 (S_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: 23 Temperature: 1.200000 Total energy: -619.252044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.252044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.426555 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -170.939 Base-Backbone interact. energy: -1.458 local terms energy: -201.775462 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -531.371041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.312529 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -140.822 Base-Backbone interact. energy: -1.625 local terms energy: -173.448555 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -527.129990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.129990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161074 (E_RNA) where: Base-Base interactions energy: -349.437 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.869 local terms energy: -183.855482 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -622.589451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.589451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.934212 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -192.783 Base-Backbone interact. energy: -1.551 local terms energy: -201.012718 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -831.416970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.416970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.403459 (E_RNA) where: Base-Base interactions energy: -574.593 where: short stacking energy: -241.649 Base-Backbone interact. energy: -0.919 local terms energy: -256.891417 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -810.861025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.861025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.146359 (E_RNA) where: Base-Base interactions energy: -557.089 where: short stacking energy: -240.527 Base-Backbone interact. energy: -2.271 local terms energy: -251.785820 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -78.090 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -751.324969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.324969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.627492 (E_RNA) where: Base-Base interactions energy: -526.737 where: short stacking energy: -213.958 Base-Backbone interact. energy: -0.393 local terms energy: -227.497252 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -703.981232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.981232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.466489 (E_RNA) where: Base-Base interactions energy: -480.553 where: short stacking energy: -211.875 Base-Backbone interact. energy: -0.432 local terms energy: -224.480974 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -667.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.077644 (E_RNA) where: Base-Base interactions energy: -465.303 where: short stacking energy: -184.581 Base-Backbone interact. energy: -0.420 local terms energy: -203.354253 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -631.161123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.161123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.623547 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -184.035 Base-Backbone interact. energy: 0.816 local terms energy: -208.546564 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -639.082105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.783538 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -189.154 Base-Backbone interact. energy: -2.054 local terms energy: -212.700036 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 2.701 (S_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: 24 Temperature: 1.250000 Total energy: -532.063909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.654582 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.780 local terms energy: -185.388829 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -600.963988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.907541 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -184.178 Base-Backbone interact. energy: 0.104 local terms energy: -179.783536 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -499.210731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.633608 (E_RNA) where: Base-Base interactions energy: -327.699 where: short stacking energy: -146.906 Base-Backbone interact. energy: -1.072 local terms energy: -177.862664 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -826.228017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.228017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.945641 (E_RNA) where: Base-Base interactions energy: -570.549 where: short stacking energy: -243.910 Base-Backbone interact. energy: -0.314 local terms energy: -256.082629 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -74.845 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -782.250051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.250051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.420207 (E_RNA) where: Base-Base interactions energy: -534.353 where: short stacking energy: -230.898 Base-Backbone interact. energy: -1.681 local terms energy: -248.386727 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 2.170 (S_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: 25 Temperature: 1.000000 Total energy: -781.016140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.016140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.308084 (E_RNA) where: Base-Base interactions energy: -528.692 where: short stacking energy: -223.158 Base-Backbone interact. energy: 0.474 local terms energy: -255.090724 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -711.638862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.638862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.946175 (E_RNA) where: Base-Base interactions energy: -477.632 where: short stacking energy: -211.371 Base-Backbone interact. energy: -0.072 local terms energy: -236.242172 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -667.800315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.800315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.427318 (E_RNA) where: Base-Base interactions energy: -453.097 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.595 local terms energy: -214.735228 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -642.254068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.254068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.080301 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -184.177 Base-Backbone interact. energy: -0.287 local terms energy: -218.693591 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.826 (S_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: 25 Temperature: 1.200000 Total energy: -631.256055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.256055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.531930 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -183.589 Base-Backbone interact. energy: -0.144 local terms energy: -219.132922 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -603.265224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080867 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -176.742 Base-Backbone interact. energy: 3.589 local terms energy: -182.344009 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 1.816 (S_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: 25 Temperature: 1.300000 Total energy: -486.672618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.672618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101893 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -136.833 Base-Backbone interact. energy: -1.130 local terms energy: -152.196217 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -500.171923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.171923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006461 (E_RNA) where: Base-Base interactions energy: -339.538 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.553 local terms energy: -172.915158 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 12.835 (S_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: 26 Temperature: 0.900000 Total energy: -810.723670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.723670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.429037 (E_RNA) where: Base-Base interactions energy: -544.234 where: short stacking energy: -215.253 Base-Backbone interact. energy: -0.829 local terms energy: -266.366357 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -761.521383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.521383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.889835 (E_RNA) where: Base-Base interactions energy: -520.387 where: short stacking energy: -214.513 Base-Backbone interact. energy: -1.741 local terms energy: -239.760931 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -779.014242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.014242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.595913 (E_RNA) where: Base-Base interactions energy: -530.293 where: short stacking energy: -223.759 Base-Backbone interact. energy: -0.126 local terms energy: -250.176846 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -716.126050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.126050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.169399 (E_RNA) where: Base-Base interactions energy: -480.727 where: short stacking energy: -204.376 Base-Backbone interact. energy: -1.247 local terms energy: -235.195814 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -669.697346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.697346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.833202 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.659 local terms energy: -208.038563 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -662.886483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.886483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.316391 (E_RNA) where: Base-Base interactions energy: -455.743 where: short stacking energy: -183.661 Base-Backbone interact. energy: -1.076 local terms energy: -207.497724 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 1.430 (S_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: 26 Temperature: 1.200000 Total energy: -636.220802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.220802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.660803 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -180.692 Base-Backbone interact. energy: -1.805 local terms energy: -220.799951 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -631.292223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.292223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.765787 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.795 local terms energy: -217.788987 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -522.343506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334448 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.523 local terms energy: -171.968156 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 3.991 (S_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: 26 Temperature: 1.350000 Total energy: -464.289123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.289123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.873818 (E_RNA) where: Base-Base interactions energy: -314.994 where: short stacking energy: -131.978 Base-Backbone interact. energy: -2.458 local terms energy: -161.422304 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 14.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -813.678382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.678382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.921746 (E_RNA) where: Base-Base interactions energy: -550.401 where: short stacking energy: -234.460 Base-Backbone interact. energy: -0.941 local terms energy: -265.579422 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -73.958 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -801.432335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.432335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.001650 (E_RNA) where: Base-Base interactions energy: -556.801 where: short stacking energy: -231.335 Base-Backbone interact. energy: -0.243 local terms energy: -244.957891 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -76.898 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -786.994760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.994760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.790658 (E_RNA) where: Base-Base interactions energy: -530.483 where: short stacking energy: -232.306 Base-Backbone interact. energy: -0.816 local terms energy: -257.492059 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -715.838743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.838743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.048230 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -205.540 Base-Backbone interact. energy: -1.334 local terms energy: -233.038502 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -679.589238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.589238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.368026 (E_RNA) where: Base-Base interactions energy: -464.436 where: short stacking energy: -182.570 Base-Backbone interact. energy: -1.423 local terms energy: -214.509006 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -660.583004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.583004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.762587 (E_RNA) where: Base-Base interactions energy: -474.243 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.725 local terms energy: -186.794666 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -627.983441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.983441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.164296 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.793 local terms energy: -202.317727 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 3.181 (S_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: 27 Temperature: 1.250000 Total energy: -581.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557509 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.932 local terms energy: -194.290625 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -520.345028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873309 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.516 local terms energy: -170.685800 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 3.528 (S_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: 27 Temperature: 1.350000 Total energy: -464.470367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.470367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.640552 (E_RNA) where: Base-Base interactions energy: -314.581 where: short stacking energy: -138.096 Base-Backbone interact. energy: 1.289 local terms energy: -162.348734 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 11.170 (S_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: 28 Temperature: 0.900000 Total energy: -816.101072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.101072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.119229 (E_RNA) where: Base-Base interactions energy: -555.833 where: short stacking energy: -243.758 Base-Backbone interact. energy: -0.712 local terms energy: -262.574413 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -78.556 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -804.611866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.611866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.621592 (E_RNA) where: Base-Base interactions energy: -548.215 where: short stacking energy: -228.735 Base-Backbone interact. energy: -1.228 local terms energy: -256.179187 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -715.449130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.449130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.194925 (E_RNA) where: Base-Base interactions energy: -469.052 where: short stacking energy: -209.383 Base-Backbone interact. energy: -0.265 local terms energy: -247.877651 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -61.104 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -765.790150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.790150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.258931 (E_RNA) where: Base-Base interactions energy: -536.115 where: short stacking energy: -226.961 Base-Backbone interact. energy: -1.187 local terms energy: -228.957348 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -674.253041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.253041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.861848 (E_RNA) where: Base-Base interactions energy: -450.534 where: short stacking energy: -197.777 Base-Backbone interact. energy: -1.305 local terms energy: -224.022799 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -633.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.300781 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.256 local terms energy: -211.526393 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 1.808 (S_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: 28 Temperature: 1.200000 Total energy: -656.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.856165 (E_RNA) where: Base-Base interactions energy: -447.858 where: short stacking energy: -180.640 Base-Backbone interact. energy: -0.984 local terms energy: -208.014078 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -605.484057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.484057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.195946 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -172.538 Base-Backbone interact. energy: 0.055 local terms energy: -197.833497 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -522.167618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.167618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.443513 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.514 local terms energy: -155.375837 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -478.526744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.526744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775703 (E_RNA) where: Base-Base interactions energy: -311.202 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.703 local terms energy: -178.871337 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 12.249 (S_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: 29 Temperature: 0.900000 Total energy: -815.108690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.108690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390243 (E_RNA) where: Base-Base interactions energy: -557.903 where: short stacking energy: -244.808 Base-Backbone interact. energy: -1.084 local terms energy: -257.403205 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -790.547412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.547412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.987126 (E_RNA) where: Base-Base interactions energy: -538.383 where: short stacking energy: -225.985 Base-Backbone interact. energy: -1.374 local terms energy: -252.230170 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -727.988190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.988190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.196080 (E_RNA) where: Base-Base interactions energy: -491.416 where: short stacking energy: -209.764 Base-Backbone interact. energy: 0.061 local terms energy: -236.841351 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -771.323232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.323232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.178433 (E_RNA) where: Base-Base interactions energy: -555.514 where: short stacking energy: -216.453 Base-Backbone interact. energy: -0.488 local terms energy: -216.175936 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -677.845461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.845461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.242481 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -198.733 Base-Backbone interact. energy: -1.454 local terms energy: -216.890457 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -681.528831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.528831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.664360 (E_RNA) where: Base-Base interactions energy: -456.260 where: short stacking energy: -185.533 Base-Backbone interact. energy: -1.496 local terms energy: -224.908133 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -603.349212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360551 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -177.267 Base-Backbone interact. energy: -0.478 local terms energy: -194.377608 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -608.595573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.595573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809169 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -172.635 Base-Backbone interact. energy: 3.527 local terms energy: -202.324167 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -521.946625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561243 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.111 local terms energy: -168.170169 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -519.767081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.961852 (E_RNA) where: Base-Base interactions energy: -341.456 where: short stacking energy: -149.788 Base-Backbone interact. energy: -1.994 local terms energy: -181.512325 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 5.195 (S_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: 30 Temperature: 0.900000 Total energy: -805.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.343471 (E_RNA) where: Base-Base interactions energy: -550.296 where: short stacking energy: -225.786 Base-Backbone interact. energy: -1.030 local terms energy: -256.017657 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 1.928 (S_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: 30 Temperature: 0.950000 Total energy: -810.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.120045 (E_RNA) where: Base-Base interactions energy: -553.435 where: short stacking energy: -242.852 Base-Backbone interact. energy: -0.807 local terms energy: -256.877322 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -785.514120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.514120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.865353 (E_RNA) where: Base-Base interactions energy: -554.681 where: short stacking energy: -220.591 Base-Backbone interact. energy: -1.088 local terms energy: -231.096068 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -726.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.440904 (E_RNA) where: Base-Base interactions energy: -499.406 where: short stacking energy: -204.921 Base-Backbone interact. energy: -0.323 local terms energy: -228.711609 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -694.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.973514 (E_RNA) where: Base-Base interactions energy: -477.813 where: short stacking energy: -203.138 Base-Backbone interact. energy: -0.251 local terms energy: -216.909127 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -657.480433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.480433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.977357 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -190.759 Base-Backbone interact. energy: -0.364 local terms energy: -221.181484 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -640.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.964282 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -177.957 Base-Backbone interact. energy: -1.018 local terms energy: -210.651268 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -601.360694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525154 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.264 local terms energy: -194.496902 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -539.732711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.829432 (E_RNA) where: Base-Base interactions energy: -358.177 where: short stacking energy: -141.118 Base-Backbone interact. energy: -2.086 local terms energy: -180.566307 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -520.076365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.076365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562751 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.784 local terms energy: -189.747243 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -800.563536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.563536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.530281 (E_RNA) where: Base-Base interactions energy: -552.942 where: short stacking energy: -219.907 Base-Backbone interact. energy: -0.174 local terms energy: -248.414055 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -802.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.791418 (E_RNA) where: Base-Base interactions energy: -554.725 where: short stacking energy: -220.409 Base-Backbone interact. energy: -1.314 local terms energy: -247.752441 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -795.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.425358 (E_RNA) where: Base-Base interactions energy: -546.918 where: short stacking energy: -233.695 Base-Backbone interact. energy: -1.327 local terms energy: -248.180853 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -77.540 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -703.863243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.863243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.029497 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -195.707 Base-Backbone interact. energy: -0.593 local terms energy: -228.839620 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -677.254039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.816484 (E_RNA) where: Base-Base interactions energy: -454.491 where: short stacking energy: -185.165 Base-Backbone interact. energy: 1.013 local terms energy: -224.338295 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -654.762035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.762035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.957849 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -192.870 Base-Backbone interact. energy: -0.696 local terms energy: -236.350838 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -623.048840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.048840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.247802 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -180.640 Base-Backbone interact. energy: 2.878 local terms energy: -212.386387 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. 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: -606.093818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977181 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -180.341 Base-Backbone interact. energy: -0.418 local terms energy: -199.779845 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -593.828330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122742 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -175.205 Base-Backbone interact. energy: 1.589 local terms energy: -196.781039 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 2.294 (S_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: 31 Temperature: 1.350000 Total energy: -487.008505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.008505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948522 (E_RNA) where: Base-Base interactions energy: -317.653 where: short stacking energy: -124.462 Base-Backbone interact. energy: 0.098 local terms energy: -180.393891 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 10.940 (S_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: 32 Temperature: 0.900000 Total energy: -815.304349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.304349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.342543 (E_RNA) where: Base-Base interactions energy: -549.946 where: short stacking energy: -234.184 Base-Backbone interact. energy: -0.542 local terms energy: -265.854334 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -802.222218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.222218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.648908 (E_RNA) where: Base-Base interactions energy: -547.831 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.491 local terms energy: -254.326805 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -770.301367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.301367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.048224 (E_RNA) where: Base-Base interactions energy: -528.775 where: short stacking energy: -233.699 Base-Backbone interact. energy: 0.935 local terms energy: -243.207725 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -699.909779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.909779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.449550 (E_RNA) where: Base-Base interactions energy: -481.486 where: short stacking energy: -197.782 Base-Backbone interact. energy: 0.260 local terms energy: -220.223573 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 1.540 (S_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: 32 Temperature: 1.100000 Total energy: -654.506001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.506001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.528269 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -179.612 Base-Backbone interact. energy: -0.613 local terms energy: -211.868109 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. 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: -646.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.083585 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -191.424 Base-Backbone interact. energy: -0.394 local terms energy: -217.031443 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: 2.524 (S_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: 32 Temperature: 1.200000 Total energy: -643.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.375770 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.033 local terms energy: -216.911106 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -613.463047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.463047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066208 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.086 local terms energy: -183.358114 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 1.603 (S_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: 32 Temperature: 1.300000 Total energy: -493.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491300 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.622 local terms energy: -177.019190 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -582.686435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067467 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -163.212 Base-Backbone interact. energy: 3.105 local terms energy: -197.822383 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 2.381 (S_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: 33 Temperature: 0.900000 Total energy: -835.898732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.158696 (E_RNA) where: Base-Base interactions energy: -570.716 where: short stacking energy: -238.841 Base-Backbone interact. energy: -0.768 local terms energy: -265.674844 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -810.327979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.327979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.542597 (E_RNA) where: Base-Base interactions energy: -553.958 where: short stacking energy: -224.287 Base-Backbone interact. energy: -0.332 local terms energy: -256.252775 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -70.096 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -794.265985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.265985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.078379 (E_RNA) where: Base-Base interactions energy: -540.984 where: short stacking energy: -215.237 Base-Backbone interact. energy: -1.230 local terms energy: -252.863534 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -689.762754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.762754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.051715 (E_RNA) where: Base-Base interactions energy: -470.033 where: short stacking energy: -205.772 Base-Backbone interact. energy: 1.126 local terms energy: -222.144875 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -679.029914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.029914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.156624 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -201.796 Base-Backbone interact. energy: -0.276 local terms energy: -221.624112 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -627.100169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.100169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.135774 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -186.966 Base-Backbone interact. energy: -0.425 local terms energy: -200.491276 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -629.438631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.438631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.155982 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.665 local terms energy: -203.194152 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -605.086574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050706 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -177.107 Base-Backbone interact. energy: 0.789 local terms energy: -192.942568 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 1.964 (S_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: 33 Temperature: 1.300000 Total energy: -490.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.231868 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.396 local terms energy: -174.826969 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -576.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212558 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -179.028 Base-Backbone interact. energy: 1.008 local terms energy: -179.834947 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -834.552045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.552045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.636500 (E_RNA) where: Base-Base interactions energy: -567.871 where: short stacking energy: -248.609 Base-Backbone interact. energy: -0.875 local terms energy: -267.891413 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -814.896556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.896556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.057975 (E_RNA) where: Base-Base interactions energy: -566.855 where: short stacking energy: -237.378 Base-Backbone interact. energy: -2.112 local terms energy: -247.091510 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 1.161 (S_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: 34 Temperature: 1.000000 Total energy: -783.553256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.416280 (E_RNA) where: Base-Base interactions energy: -529.006 where: short stacking energy: -220.749 Base-Backbone interact. energy: -0.645 local terms energy: -256.764595 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -682.600836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.600836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.038190 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -201.730 Base-Backbone interact. energy: -0.456 local terms energy: -233.380753 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -701.643109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.643109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.957522 (E_RNA) where: Base-Base interactions energy: -492.370 where: short stacking energy: -216.493 Base-Backbone interact. energy: 1.089 local terms energy: -211.676274 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 1.314 (S_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: 34 Temperature: 1.150000 Total energy: -636.862367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.862367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.432627 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -173.215 Base-Backbone interact. energy: 1.608 local terms energy: -215.043070 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -616.985743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.089781 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -180.170 Base-Backbone interact. energy: 0.095 local terms energy: -195.988718 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -616.429507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.429507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.236349 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -178.193 Base-Backbone interact. energy: -1.152 local terms energy: -203.750499 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -587.265347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273343 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -157.965 Base-Backbone interact. energy: 0.041 local terms energy: -185.780145 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 3.008 (S_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: 34 Temperature: 1.350000 Total energy: -525.234046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261394 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.645 local terms energy: -177.293820 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 5.027 (S_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: 35 Temperature: 0.900000 Total energy: -821.834138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.834138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.805352 (E_RNA) where: Base-Base interactions energy: -563.193 where: short stacking energy: -244.541 Base-Backbone interact. energy: -0.984 local terms energy: -258.629078 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -817.052485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.052485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.938366 (E_RNA) where: Base-Base interactions energy: -550.988 where: short stacking energy: -221.492 Base-Backbone interact. energy: -0.643 local terms energy: -267.307552 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. 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: -789.388479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.388479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430807 (E_RNA) where: Base-Base interactions energy: -550.053 where: short stacking energy: -221.889 Base-Backbone interact. energy: 0.922 local terms energy: -242.300430 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 2.042 (S_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: -702.767329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.767329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.323605 (E_RNA) where: Base-Base interactions energy: -476.964 where: short stacking energy: -203.236 Base-Backbone interact. energy: -1.662 local terms energy: -225.697982 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -656.504725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.504725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.115508 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -195.880 Base-Backbone interact. energy: -0.080 local terms energy: -225.315563 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -689.378216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.378216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.584869 (E_RNA) where: Base-Base interactions energy: -468.843 where: short stacking energy: -203.650 Base-Backbone interact. energy: 3.027 local terms energy: -224.768890 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 1.207 (S_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: 35 Temperature: 1.200000 Total energy: -609.122201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.122201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.984732 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -172.436 Base-Backbone interact. energy: -2.112 local terms energy: -199.576009 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -609.002360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.938760 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -184.294 Base-Backbone interact. energy: -0.035 local terms energy: -183.653816 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 1.936 (S_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: 35 Temperature: 1.300000 Total energy: -589.323327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945277 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -164.165 Base-Backbone interact. energy: 0.543 local terms energy: -197.209737 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -526.894419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432403 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -156.095 Base-Backbone interact. energy: 0.179 local terms energy: -178.912990 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -823.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.732103 (E_RNA) where: Base-Base interactions energy: -562.016 where: short stacking energy: -248.419 Base-Backbone interact. energy: -0.719 local terms energy: -263.997308 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 2.803 (S_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: 36 Temperature: 0.950000 Total energy: -810.258306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.258306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.666144 (E_RNA) where: Base-Base interactions energy: -550.371 where: short stacking energy: -235.625 Base-Backbone interact. energy: -0.596 local terms energy: -259.699222 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -776.559089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.559089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.155461 (E_RNA) where: Base-Base interactions energy: -535.011 where: short stacking energy: -221.596 Base-Backbone interact. energy: -1.412 local terms energy: -241.732715 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 1.596 (S_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: -731.822959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.822959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.778236 (E_RNA) where: Base-Base interactions energy: -497.774 where: short stacking energy: -210.503 Base-Backbone interact. energy: -2.710 local terms energy: -232.294199 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -685.743063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.743063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.052753 (E_RNA) where: Base-Base interactions energy: -472.625 where: short stacking energy: -197.280 Base-Backbone interact. energy: -1.219 local terms energy: -213.208283 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -640.974850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.974850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.469693 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.565 local terms energy: -222.113403 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -620.496461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.496461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.348998 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -181.941 Base-Backbone interact. energy: -1.609 local terms energy: -202.469813 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -623.933023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.933023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.507656 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -194.450 Base-Backbone interact. energy: 2.827 local terms energy: -208.791845 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 2.575 (S_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: 36 Temperature: 1.300000 Total energy: -600.333619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077971 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.021 local terms energy: -194.219627 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -524.645048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255838 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -157.463 Base-Backbone interact. energy: 0.239 local terms energy: -195.484920 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -826.820477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.820477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.743237 (E_RNA) where: Base-Base interactions energy: -551.947 where: short stacking energy: -236.338 Base-Backbone interact. energy: -0.964 local terms energy: -275.832728 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -76.583 Dist. restrs. and SS energy: 1.923 (S_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: 37 Temperature: 0.950000 Total energy: -806.219537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.219537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.878457 (E_RNA) where: Base-Base interactions energy: -547.638 where: short stacking energy: -228.847 Base-Backbone interact. energy: -0.195 local terms energy: -260.045711 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -82.622 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. 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: -781.989704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.989704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.665118 (E_RNA) where: Base-Base interactions energy: -544.633 where: short stacking energy: -230.878 Base-Backbone interact. energy: -1.185 local terms energy: -237.846781 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 1.675 (S_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: -731.775188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.775188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.133873 (E_RNA) where: Base-Base interactions energy: -490.170 where: short stacking energy: -211.389 Base-Backbone interact. energy: 0.290 local terms energy: -242.253781 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -669.611723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.611723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.039696 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -199.618 Base-Backbone interact. energy: 2.467 local terms energy: -222.198451 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -641.617705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.617705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.450308 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -180.768 Base-Backbone interact. energy: 1.289 local terms energy: -214.065184 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -617.550938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.550938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.383694 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -166.842 Base-Backbone interact. energy: 0.347 local terms energy: -210.178204 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -621.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.919435 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -192.269 Base-Backbone interact. energy: -1.307 local terms energy: -200.219764 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -587.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946810 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -160.287 Base-Backbone interact. energy: 0.411 local terms energy: -211.661749 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -511.350285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.871719 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.894 local terms energy: -172.943076 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 6.521 (S_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: 38 Temperature: 0.900000 Total energy: -822.139584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.139584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.541551 (E_RNA) where: Base-Base interactions energy: -563.076 where: short stacking energy: -232.879 Base-Backbone interact. energy: -0.952 local terms energy: -259.514233 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -75.579 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -810.844078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.844078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.100296 (E_RNA) where: Base-Base interactions energy: -564.212 where: short stacking energy: -230.178 Base-Backbone interact. energy: -1.722 local terms energy: -247.166232 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. 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: -780.292610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.292610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.658900 (E_RNA) where: Base-Base interactions energy: -538.021 where: short stacking energy: -228.569 Base-Backbone interact. energy: -1.110 local terms energy: -242.528160 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 1.366 (S_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: -735.159464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.159464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.919157 (E_RNA) where: Base-Base interactions energy: -496.342 where: short stacking energy: -203.887 Base-Backbone interact. energy: 0.977 local terms energy: -241.553650 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -688.729610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.729610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.961355 (E_RNA) where: Base-Base interactions energy: -455.329 where: short stacking energy: -201.811 Base-Backbone interact. energy: 1.518 local terms energy: -236.150522 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -637.650722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.650722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.304148 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -187.229 Base-Backbone interact. energy: -0.847 local terms energy: -222.845802 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -628.881165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.881165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.982284 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.391 local terms energy: -215.376217 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -593.479417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.479417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047684 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -172.155 Base-Backbone interact. energy: 0.363 local terms energy: -192.656014 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -605.544848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151902 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.746 local terms energy: -198.729080 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -501.781292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933523 (E_RNA) where: Base-Base interactions energy: -328.233 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.757 local terms energy: -176.943461 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 4.152 (S_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: 39 Temperature: 0.900000 Total energy: -821.662483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.662483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.118764 (E_RNA) where: Base-Base interactions energy: -564.326 where: short stacking energy: -240.986 Base-Backbone interact. energy: -0.045 local terms energy: -258.747928 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -808.717578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.045083 (E_RNA) where: Base-Base interactions energy: -550.919 where: short stacking energy: -219.980 Base-Backbone interact. energy: 1.318 local terms energy: -259.444389 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -785.287373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.287373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.053481 (E_RNA) where: Base-Base interactions energy: -541.017 where: short stacking energy: -224.791 Base-Backbone interact. energy: -1.929 local terms energy: -243.107758 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -745.291714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.291714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.439037 (E_RNA) where: Base-Base interactions energy: -504.234 where: short stacking energy: -215.849 Base-Backbone interact. energy: 0.023 local terms energy: -242.227664 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -676.548593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.548593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.727433 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -202.992 Base-Backbone interact. energy: -0.986 local terms energy: -236.713229 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -680.226712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.226712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.516849 (E_RNA) where: Base-Base interactions energy: -469.354 where: short stacking energy: -185.512 Base-Backbone interact. energy: 0.176 local terms energy: -213.338925 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 2.290 (S_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: -621.194959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.877745 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -181.159 Base-Backbone interact. energy: -1.737 local terms energy: -219.006496 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -611.263566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049821 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -176.750 Base-Backbone interact. energy: -1.615 local terms energy: -199.056513 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -593.093827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.215218 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -167.188 Base-Backbone interact. energy: -1.234 local terms energy: -206.105163 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 1.121 (S_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: 39 Temperature: 1.350000 Total energy: -504.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.989229 (E_RNA) where: Base-Base interactions energy: -335.146 where: short stacking energy: -135.189 Base-Backbone interact. energy: 1.758 local terms energy: -173.600506 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -815.753131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.753131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.030468 (E_RNA) where: Base-Base interactions energy: -565.849 where: short stacking energy: -236.804 Base-Backbone interact. energy: -0.139 local terms energy: -251.042449 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -814.775782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.775782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.414775 (E_RNA) where: Base-Base interactions energy: -555.677 where: short stacking energy: -239.879 Base-Backbone interact. energy: 0.623 local terms energy: -261.361545 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -793.733798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.733798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.846430 (E_RNA) where: Base-Base interactions energy: -552.196 where: short stacking energy: -220.819 Base-Backbone interact. energy: -0.539 local terms energy: -242.111208 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -738.139344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.139344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.054776 (E_RNA) where: Base-Base interactions energy: -501.338 where: short stacking energy: -214.927 Base-Backbone interact. energy: -0.766 local terms energy: -237.951282 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -711.696671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.696671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.731666 (E_RNA) where: Base-Base interactions energy: -479.633 where: short stacking energy: -210.815 Base-Backbone interact. energy: 0.175 local terms energy: -234.273488 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -643.720670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.720670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.675649 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.659 local terms energy: -210.874377 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -617.379724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.379724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.227183 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -179.056 Base-Backbone interact. energy: 0.612 local terms energy: -205.604366 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -594.101138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583550 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -162.340 Base-Backbone interact. energy: 1.451 local terms energy: -197.474091 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -604.414307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426843 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.851 local terms energy: -201.786508 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 1.013 (S_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: 40 Temperature: 1.350000 Total energy: -523.420989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851446 (E_RNA) where: Base-Base interactions energy: -350.300 where: short stacking energy: -162.820 Base-Backbone interact. energy: 1.465 local terms energy: -181.017063 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -831.816509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.816509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.231182 (E_RNA) where: Base-Base interactions energy: -569.736 where: short stacking energy: -230.256 Base-Backbone interact. energy: -0.620 local terms energy: -261.874566 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -800.959052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.959052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.697132 (E_RNA) where: Base-Base interactions energy: -551.481 where: short stacking energy: -233.945 Base-Backbone interact. energy: -1.329 local terms energy: -248.887303 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -793.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.308652 (E_RNA) where: Base-Base interactions energy: -534.778 where: short stacking energy: -219.864 Base-Backbone interact. energy: -0.356 local terms energy: -259.175128 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -743.304738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.304738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.983003 (E_RNA) where: Base-Base interactions energy: -498.079 where: short stacking energy: -214.867 Base-Backbone interact. energy: -1.247 local terms energy: -245.656858 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -718.451623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.451623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.418648 (E_RNA) where: Base-Base interactions energy: -489.482 where: short stacking energy: -223.227 Base-Backbone interact. energy: -0.884 local terms energy: -229.052384 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -659.437054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.437054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.401782 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -182.135 Base-Backbone interact. energy: -1.934 local terms energy: -225.936108 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -633.893594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.893594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.384620 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -186.801 Base-Backbone interact. energy: 0.050 local terms energy: -212.665229 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -590.097968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862960 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.791 local terms energy: -187.415190 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -613.655506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.655506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.051103 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -180.815 Base-Backbone interact. energy: -1.067 local terms energy: -195.639926 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -554.855322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.855322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151432 (E_RNA) where: Base-Base interactions energy: -364.797 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.566 local terms energy: -190.788878 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -820.434906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.434906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.070486 (E_RNA) where: Base-Base interactions energy: -559.505 where: short stacking energy: -235.357 Base-Backbone interact. energy: -0.099 local terms energy: -261.466369 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -805.701496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.701496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.520754 (E_RNA) where: Base-Base interactions energy: -554.960 where: short stacking energy: -226.214 Base-Backbone interact. energy: 0.851 local terms energy: -252.411835 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.819 (S_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: 42 Temperature: 1.000000 Total energy: -799.986928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.986928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.264316 (E_RNA) where: Base-Base interactions energy: -549.804 where: short stacking energy: -235.297 Base-Backbone interact. energy: 0.213 local terms energy: -250.672910 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -75.568 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -758.591237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.591237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.274074 (E_RNA) where: Base-Base interactions energy: -520.976 where: short stacking energy: -233.078 Base-Backbone interact. energy: -0.073 local terms energy: -240.224400 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -715.117656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.117656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.869755 (E_RNA) where: Base-Base interactions energy: -482.661 where: short stacking energy: -212.116 Base-Backbone interact. energy: -0.521 local terms energy: -233.687826 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 1.752 (S_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: 42 Temperature: 1.150000 Total energy: -663.749594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.749594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.727295 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -198.880 Base-Backbone interact. energy: 0.537 local terms energy: -229.599639 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -607.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520138 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -191.834 Base-Backbone interact. energy: -1.039 local terms energy: -207.199159 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -612.197719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.829217 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -171.018 Base-Backbone interact. energy: -1.172 local terms energy: -198.267248 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -581.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653910 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.279 local terms energy: -201.077010 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -562.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021630 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.610 local terms energy: -187.367423 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -817.373824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.373824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.031336 (E_RNA) where: Base-Base interactions energy: -561.997 where: short stacking energy: -230.254 Base-Backbone interact. energy: -0.461 local terms energy: -255.573442 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -800.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.628154 (E_RNA) where: Base-Base interactions energy: -551.680 where: short stacking energy: -235.790 Base-Backbone interact. energy: -0.383 local terms energy: -250.565191 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -74.089 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -792.500303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.500303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.180777 (E_RNA) where: Base-Base interactions energy: -558.588 where: short stacking energy: -235.352 Base-Backbone interact. energy: -0.512 local terms energy: -234.080365 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -752.850744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.587243 (E_RNA) where: Base-Base interactions energy: -506.674 where: short stacking energy: -218.716 Base-Backbone interact. energy: -0.439 local terms energy: -247.474507 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -687.204884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.204884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.949572 (E_RNA) where: Base-Base interactions energy: -460.276 where: short stacking energy: -190.782 Base-Backbone interact. energy: -0.816 local terms energy: -227.856946 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -622.094008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.094008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.932938 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.342 local terms energy: -202.122080 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -639.461886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.461886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.149871 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -197.441 Base-Backbone interact. energy: -1.651 local terms energy: -198.881686 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -595.349993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581598 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -187.130 Base-Backbone interact. energy: -0.198 local terms energy: -184.321313 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -578.786750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834752 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -160.401 Base-Backbone interact. energy: -1.051 local terms energy: -201.754733 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -559.290964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844433 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -182.190 Base-Backbone interact. energy: -0.067 local terms energy: -167.032734 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -821.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.724726 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -235.993 Base-Backbone interact. energy: -1.106 local terms energy: -254.337366 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -792.841019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.841019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.580934 (E_RNA) where: Base-Base interactions energy: -543.454 where: short stacking energy: -232.798 Base-Backbone interact. energy: -1.446 local terms energy: -250.680993 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -765.444129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.444129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.518729 (E_RNA) where: Base-Base interactions energy: -518.144 where: short stacking energy: -211.592 Base-Backbone interact. energy: -0.410 local terms energy: -247.964688 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -777.860165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.860165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.369755 (E_RNA) where: Base-Base interactions energy: -548.044 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.596 local terms energy: -229.730356 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -694.010337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.010337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.218792 (E_RNA) where: Base-Base interactions energy: -465.015 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.748 local terms energy: -229.456586 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -645.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034912 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -189.690 Base-Backbone interact. energy: -0.693 local terms energy: -232.959706 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -635.186350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.186350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.075213 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -189.330 Base-Backbone interact. energy: 0.070 local terms energy: -213.155460 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 1.889 (S_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: 44 Temperature: 1.250000 Total energy: -608.941870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651769 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -174.752 Base-Backbone interact. energy: -1.353 local terms energy: -205.850630 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -618.749326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.749326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024009 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.373 local terms energy: -213.505160 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -552.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317801 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.731 local terms energy: -191.629118 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -815.014109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.014109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.780168 (E_RNA) where: Base-Base interactions energy: -560.469 where: short stacking energy: -227.820 Base-Backbone interact. energy: -0.274 local terms energy: -255.037106 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -794.341096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.341096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.866240 (E_RNA) where: Base-Base interactions energy: -533.341 where: short stacking energy: -223.471 Base-Backbone interact. energy: -0.439 local terms energy: -261.086755 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -794.631055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.631055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.081729 (E_RNA) where: Base-Base interactions energy: -548.473 where: short stacking energy: -235.694 Base-Backbone interact. energy: -0.215 local terms energy: -248.393770 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -768.504174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.504174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.951257 (E_RNA) where: Base-Base interactions energy: -519.948 where: short stacking energy: -227.052 Base-Backbone interact. energy: -0.009 local terms energy: -248.994495 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -684.949611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.949611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108444 (E_RNA) where: Base-Base interactions energy: -459.687 where: short stacking energy: -198.761 Base-Backbone interact. energy: 0.726 local terms energy: -227.147190 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -659.399946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.399946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.035175 (E_RNA) where: Base-Base interactions energy: -451.337 where: short stacking energy: -198.153 Base-Backbone interact. energy: -0.989 local terms energy: -207.709056 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -639.553613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.553613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.682535 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -189.206 Base-Backbone interact. energy: 0.497 local terms energy: -219.356371 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: 2.129 (S_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: 45 Temperature: 1.250000 Total energy: -607.761462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165860 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -177.956 Base-Backbone interact. energy: -2.164 local terms energy: -196.557999 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -564.476759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455364 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -157.635 Base-Backbone interact. energy: -1.729 local terms energy: -186.468131 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -553.111277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.642688 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.171 local terms energy: -174.674920 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -812.601576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.601576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.086542 (E_RNA) where: Base-Base interactions energy: -555.646 where: short stacking energy: -241.397 Base-Backbone interact. energy: -1.277 local terms energy: -257.163489 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -809.084556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.084556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.544420 (E_RNA) where: Base-Base interactions energy: -563.470 where: short stacking energy: -233.363 Base-Backbone interact. energy: -1.321 local terms energy: -246.753520 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 2.460 (S_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: 46 Temperature: 1.000000 Total energy: -800.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.542052 (E_RNA) where: Base-Base interactions energy: -557.889 where: short stacking energy: -244.682 Base-Backbone interact. energy: -2.049 local terms energy: -242.604402 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -76.827 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -763.996449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.996449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.693974 (E_RNA) where: Base-Base interactions energy: -531.317 where: short stacking energy: -215.627 Base-Backbone interact. energy: -1.197 local terms energy: -232.179833 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -677.236533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.236533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.596136 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -198.819 Base-Backbone interact. energy: -0.841 local terms energy: -234.267418 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -667.271913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.271913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.333721 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -197.824 Base-Backbone interact. energy: -1.111 local terms energy: -230.125415 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -599.965666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610913 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.579 local terms energy: -196.294523 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -601.897696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522855 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.903 local terms energy: -199.064278 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -569.962831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357937 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.593 local terms energy: -197.986925 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -558.176509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106065 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -165.259 Base-Backbone interact. energy: -1.175 local terms energy: -175.163182 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -808.156672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.156672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.909571 (E_RNA) where: Base-Base interactions energy: -545.257 where: short stacking energy: -229.038 Base-Backbone interact. energy: -0.726 local terms energy: -262.926811 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -810.251729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.251729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.106719 (E_RNA) where: Base-Base interactions energy: -553.583 where: short stacking energy: -227.849 Base-Backbone interact. energy: -0.845 local terms energy: -256.678766 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -793.404403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.404403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.904131 (E_RNA) where: Base-Base interactions energy: -541.580 where: short stacking energy: -212.716 Base-Backbone interact. energy: -0.605 local terms energy: -251.718836 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -750.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.206761 (E_RNA) where: Base-Base interactions energy: -518.104 where: short stacking energy: -206.965 Base-Backbone interact. energy: -0.392 local terms energy: -233.711702 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 1.483 (S_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: 47 Temperature: 1.100000 Total energy: -670.709324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.709324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.798184 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -206.146 Base-Backbone interact. energy: -0.151 local terms energy: -228.985610 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -629.003924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.003924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.059022 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.910 local terms energy: -220.979856 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -643.860498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.842167 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.366 local terms energy: -205.379994 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -578.338799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251175 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.536 local terms energy: -191.861046 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -600.112565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414566 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.677 local terms energy: -209.199715 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -574.175168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136875 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.557 local terms energy: -183.094903 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -822.833493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.833493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.437266 (E_RNA) where: Base-Base interactions energy: -564.324 where: short stacking energy: -244.356 Base-Backbone interact. energy: 1.290 local terms energy: -261.402531 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 1.604 (S_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: 48 Temperature: 0.950000 Total energy: -782.302154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.302154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.594080 (E_RNA) where: Base-Base interactions energy: -523.539 where: short stacking energy: -245.073 Base-Backbone interact. energy: -0.712 local terms energy: -259.343179 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -788.211981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.211981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.351654 (E_RNA) where: Base-Base interactions energy: -530.212 where: short stacking energy: -226.961 Base-Backbone interact. energy: -0.149 local terms energy: -259.991255 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -765.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.538443 (E_RNA) where: Base-Base interactions energy: -539.291 where: short stacking energy: -225.125 Base-Backbone interact. energy: -0.854 local terms energy: -228.393301 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -685.113910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.113910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.332249 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -204.234 Base-Backbone interact. energy: -1.279 local terms energy: -229.395281 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -65.382 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -638.350324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.350324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.426518 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.147 local terms energy: -219.601450 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -649.524921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.524921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.132044 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -188.776 Base-Backbone interact. energy: -0.374 local terms energy: -211.698885 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -612.052960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807219 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -173.522 Base-Backbone interact. energy: 0.637 local terms energy: -209.408321 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -605.890566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.890566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003506 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.554 local terms energy: -204.809473 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 2.113 (S_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: 48 Temperature: 1.350000 Total energy: -614.374864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.374864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.180250 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -170.464 Base-Backbone interact. energy: 0.570 local terms energy: -207.856978 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 1.805 (S_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: 49 Temperature: 0.900000 Total energy: -835.981886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.377676 (E_RNA) where: Base-Base interactions energy: -576.259 where: short stacking energy: -260.343 Base-Backbone interact. energy: -1.409 local terms energy: -258.709919 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -790.522301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.522301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.234988 (E_RNA) where: Base-Base interactions energy: -544.567 where: short stacking energy: -227.076 Base-Backbone interact. energy: -0.831 local terms energy: -245.836550 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -761.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.593936 (E_RNA) where: Base-Base interactions energy: -525.500 where: short stacking energy: -228.673 Base-Backbone interact. energy: -0.829 local terms energy: -235.264759 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -788.693377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.693377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.093058 (E_RNA) where: Base-Base interactions energy: -558.218 where: short stacking energy: -242.494 Base-Backbone interact. energy: -0.671 local terms energy: -231.203790 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 1.400 (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: 49 Temperature: 1.100000 Total energy: -717.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.278172 (E_RNA) where: Base-Base interactions energy: -503.051 where: short stacking energy: -210.129 Base-Backbone interact. energy: -0.270 local terms energy: -215.957028 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -669.760888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.760888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.174585 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -196.985 Base-Backbone interact. energy: 0.088 local terms energy: -230.587031 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -612.558850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111997 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -177.688 Base-Backbone interact. energy: 0.231 local terms energy: -201.792747 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -599.355898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601159 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.323 local terms energy: -198.755828 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -595.371650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220780 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -179.733 Base-Backbone interact. energy: -0.159 local terms energy: -179.756778 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 1.849 (S_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: 49 Temperature: 1.350000 Total energy: -576.076224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198673 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -157.914 Base-Backbone interact. energy: 0.313 local terms energy: -188.272507 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -837.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.605317 (E_RNA) where: Base-Base interactions energy: -584.431 where: short stacking energy: -246.351 Base-Backbone interact. energy: -0.339 local terms energy: -253.834783 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -805.239819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.239819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.148714 (E_RNA) where: Base-Base interactions energy: -548.341 where: short stacking energy: -233.960 Base-Backbone interact. energy: -0.263 local terms energy: -257.545238 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -818.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.390768 (E_RNA) where: Base-Base interactions energy: -562.889 where: short stacking energy: -236.520 Base-Backbone interact. energy: 0.297 local terms energy: -256.797947 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -752.407690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.994067 (E_RNA) where: Base-Base interactions energy: -509.051 where: short stacking energy: -220.932 Base-Backbone interact. energy: -0.362 local terms energy: -244.580841 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -678.021715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.021715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.573697 (E_RNA) where: Base-Base interactions energy: -456.361 where: short stacking energy: -202.031 Base-Backbone interact. energy: -0.120 local terms energy: -223.092336 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -671.706791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.706791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.593245 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -195.977 Base-Backbone interact. energy: -2.892 local terms energy: -227.284101 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -639.662143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.662143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.171913 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -188.706 Base-Backbone interact. energy: -1.059 local terms energy: -203.933531 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -627.702407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.702407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.125783 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -178.949 Base-Backbone interact. energy: -0.487 local terms energy: -205.863743 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -582.482125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.466322 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.364 local terms energy: -178.336509 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -570.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311232 (E_RNA) where: Base-Base interactions energy: -373.494 where: short stacking energy: -167.674 Base-Backbone interact. energy: 0.157 local terms energy: -197.974490 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 1.185 (S_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: 51 Temperature: 0.900000 Total energy: -840.209395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.209395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.184436 (E_RNA) where: Base-Base interactions energy: -569.268 where: short stacking energy: -230.416 Base-Backbone interact. energy: -0.034 local terms energy: -271.882375 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -802.881953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.881953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.723296 (E_RNA) where: Base-Base interactions energy: -550.358 where: short stacking energy: -245.501 Base-Backbone interact. energy: -1.149 local terms energy: -252.216798 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -789.883188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.883188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.413242 (E_RNA) where: Base-Base interactions energy: -534.593 where: short stacking energy: -215.074 Base-Backbone interact. energy: 1.303 local terms energy: -257.123060 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -778.600906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.600906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.341021 (E_RNA) where: Base-Base interactions energy: -539.823 where: short stacking energy: -226.600 Base-Backbone interact. energy: 0.160 local terms energy: -240.678262 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 1.740 (S_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: 51 Temperature: 1.100000 Total energy: -668.232364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.232364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.721053 (E_RNA) where: Base-Base interactions energy: -459.106 where: short stacking energy: -196.407 Base-Backbone interact. energy: 1.259 local terms energy: -211.874212 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 1.489 (S_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: 51 Temperature: 1.150000 Total energy: -633.717721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.717721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.254009 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -181.644 Base-Backbone interact. energy: -1.154 local terms energy: -219.117484 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -627.828739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.828739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.426602 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -201.939 Base-Backbone interact. energy: -1.498 local terms energy: -185.103901 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -596.352006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054829 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -178.224 Base-Backbone interact. energy: 0.278 local terms energy: -192.068759 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 1.703 (S_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: 51 Temperature: 1.300000 Total energy: -586.982187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285140 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.763 local terms energy: -193.999802 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -554.493154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346800 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.329 local terms energy: -171.776732 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 1.854 (S_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: 52 Temperature: 0.900000 Total energy: -843.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.968509 (E_RNA) where: Base-Base interactions energy: -586.029 where: short stacking energy: -246.324 Base-Backbone interact. energy: -0.857 local terms energy: -258.081684 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: 1.850 (S_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: 52 Temperature: 0.950000 Total energy: -795.913307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.913307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.892427 (E_RNA) where: Base-Base interactions energy: -548.561 where: short stacking energy: -238.990 Base-Backbone interact. energy: -1.214 local terms energy: -247.117552 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -787.084478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.168452 (E_RNA) where: Base-Base interactions energy: -540.478 where: short stacking energy: -218.505 Base-Backbone interact. energy: -1.325 local terms energy: -246.365404 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -765.949224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.949224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.606342 (E_RNA) where: Base-Base interactions energy: -526.861 where: short stacking energy: -224.672 Base-Backbone interact. energy: -0.688 local terms energy: -239.057994 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -677.327037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.327037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.217035 (E_RNA) where: Base-Base interactions energy: -461.118 where: short stacking energy: -186.029 Base-Backbone interact. energy: 0.131 local terms energy: -219.229812 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -639.881662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.609334 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.965 local terms energy: -213.992111 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -626.284562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.284562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.552866 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.574 local terms energy: -198.531205 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -603.563176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316755 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -167.851 Base-Backbone interact. energy: 0.114 local terms energy: -220.074678 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 1.754 (S_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: 52 Temperature: 1.300000 Total energy: -599.827161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258092 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -162.457 Base-Backbone interact. energy: 1.627 local terms energy: -207.640717 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 1.431 (S_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: 52 Temperature: 1.350000 Total energy: -564.291933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997406 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.897 local terms energy: -189.565781 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 4.705 (S_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: 53 Temperature: 0.900000 Total energy: -834.192986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.192986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.339343 (E_RNA) where: Base-Base interactions energy: -576.821 where: short stacking energy: -242.767 Base-Backbone interact. energy: -0.094 local terms energy: -258.423996 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -802.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.860318 (E_RNA) where: Base-Base interactions energy: -554.201 where: short stacking energy: -232.526 Base-Backbone interact. energy: -0.184 local terms energy: -249.475271 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -764.403216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.403216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.507541 (E_RNA) where: Base-Base interactions energy: -527.614 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.944 local terms energy: -235.949738 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -748.527876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.527876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.931408 (E_RNA) where: Base-Base interactions energy: -496.841 where: short stacking energy: -213.012 Base-Backbone interact. energy: -0.468 local terms energy: -253.622851 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -685.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.945033 (E_RNA) where: Base-Base interactions energy: -465.521 where: short stacking energy: -206.403 Base-Backbone interact. energy: -1.302 local terms energy: -219.121917 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -654.446673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.446673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.039145 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -196.238 Base-Backbone interact. energy: -0.912 local terms energy: -219.163143 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 1.592 (S_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: 53 Temperature: 1.200000 Total energy: -641.842605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.842605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.706413 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -198.249 Base-Backbone interact. energy: -0.312 local terms energy: -212.223105 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -597.194006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554615 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -176.021 Base-Backbone interact. energy: 0.202 local terms energy: -187.420628 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -610.075644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.765832 (E_RNA) where: Base-Base interactions energy: -390.136 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.736 local terms energy: -220.893558 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -550.767970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900448 (E_RNA) where: Base-Base interactions energy: -376.428 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.634 local terms energy: -174.838866 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 1.132 (S_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: 54 Temperature: 0.900000 Total energy: -828.568092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.568092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131993 (E_RNA) where: Base-Base interactions energy: -574.060 where: short stacking energy: -242.546 Base-Backbone interact. energy: -1.193 local terms energy: -255.879240 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 2.564 (S_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: 54 Temperature: 0.950000 Total energy: -815.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.106797 (E_RNA) where: Base-Base interactions energy: -561.175 where: short stacking energy: -233.303 Base-Backbone interact. energy: 0.056 local terms energy: -254.987442 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -763.903308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.903308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.888845 (E_RNA) where: Base-Base interactions energy: -533.281 where: short stacking energy: -234.521 Base-Backbone interact. energy: -1.493 local terms energy: -231.114631 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -737.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.101815 (E_RNA) where: Base-Base interactions energy: -506.979 where: short stacking energy: -194.364 Base-Backbone interact. energy: -0.523 local terms energy: -231.600206 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -684.988044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.988044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.145898 (E_RNA) where: Base-Base interactions energy: -476.392 where: short stacking energy: -218.701 Base-Backbone interact. energy: 0.694 local terms energy: -210.448447 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -649.267070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.267070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.988794 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -197.223 Base-Backbone interact. energy: -1.115 local terms energy: -209.994112 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -633.069205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.069205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.417819 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -166.426 Base-Backbone interact. energy: -2.050 local terms energy: -219.464666 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -615.966530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909383 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -181.294 Base-Backbone interact. energy: -1.131 local terms energy: -206.941767 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -583.579099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506479 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.632 local terms energy: -189.927549 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -584.893328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.893328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273736 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -159.361 Base-Backbone interact. energy: -1.037 local terms energy: -198.438905 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 2.380 (S_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: 55 Temperature: 0.900000 Total energy: -836.319014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.383111 (E_RNA) where: Base-Base interactions energy: -565.384 where: short stacking energy: -242.292 Base-Backbone interact. energy: -0.690 local terms energy: -272.309286 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -77.388 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -802.223066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.223066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.555292 (E_RNA) where: Base-Base interactions energy: -535.844 where: short stacking energy: -233.416 Base-Backbone interact. energy: -3.397 local terms energy: -263.314470 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -75.192 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -777.835021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.835021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.655633 (E_RNA) where: Base-Base interactions energy: -550.253 where: short stacking energy: -226.513 Base-Backbone interact. energy: -1.533 local terms energy: -226.869663 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -731.469861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.469861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.086571 (E_RNA) where: Base-Base interactions energy: -497.146 where: short stacking energy: -197.782 Base-Backbone interact. energy: -0.504 local terms energy: -236.437010 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -721.679012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.679012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.632225 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -214.773 Base-Backbone interact. energy: 1.324 local terms energy: -238.631109 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -662.614177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.614177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.670754 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -190.785 Base-Backbone interact. energy: -0.482 local terms energy: -228.134355 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -625.378581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.097361 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.575 local terms energy: -218.461401 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 1.719 (S_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: 55 Temperature: 1.250000 Total energy: -606.862111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.862111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756390 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -174.023 Base-Backbone interact. energy: -1.162 local terms energy: -190.975517 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -588.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942560 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -176.483 Base-Backbone interact. energy: -0.656 local terms energy: -193.210883 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -574.168336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057324 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.460 local terms energy: -182.107149 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -816.104330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.104330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.018172 (E_RNA) where: Base-Base interactions energy: -560.607 where: short stacking energy: -244.290 Base-Backbone interact. energy: 1.069 local terms energy: -259.480895 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 2.914 (S_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: 56 Temperature: 0.950000 Total energy: -822.154459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.154459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.807609 (E_RNA) where: Base-Base interactions energy: -565.003 where: short stacking energy: -238.086 Base-Backbone interact. energy: -1.785 local terms energy: -257.019342 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -778.799617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.799617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.530109 (E_RNA) where: Base-Base interactions energy: -528.976 where: short stacking energy: -228.134 Base-Backbone interact. energy: -0.023 local terms energy: -250.531494 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -705.832089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.832089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.009633 (E_RNA) where: Base-Base interactions energy: -482.685 where: short stacking energy: -204.001 Base-Backbone interact. energy: -0.939 local terms energy: -223.386030 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -693.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.576312 (E_RNA) where: Base-Base interactions energy: -452.422 where: short stacking energy: -189.776 Base-Backbone interact. energy: -0.151 local terms energy: -242.002931 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -635.425321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.425321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822356 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.970 local terms energy: -224.504620 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -616.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.209679 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -186.229 Base-Backbone interact. energy: -0.792 local terms energy: -218.985078 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 6.438 (S_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: 56 Temperature: 1.250000 Total energy: -622.783453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.783453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090159 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -179.192 Base-Backbone interact. energy: 0.542 local terms energy: -213.446041 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -597.079491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849747 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.221 local terms energy: -199.424260 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -582.442540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861878 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -167.650 Base-Backbone interact. energy: -1.916 local terms energy: -206.023357 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -829.636107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.636107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.716214 (E_RNA) where: Base-Base interactions energy: -561.504 where: short stacking energy: -248.137 Base-Backbone interact. energy: -0.497 local terms energy: -268.714984 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -824.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.609121 (E_RNA) where: Base-Base interactions energy: -565.577 where: short stacking energy: -245.545 Base-Backbone interact. energy: 0.268 local terms energy: -260.300305 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -793.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.581623 (E_RNA) where: Base-Base interactions energy: -541.676 where: short stacking energy: -245.734 Base-Backbone interact. energy: -0.132 local terms energy: -251.774362 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -712.662809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.662809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.317206 (E_RNA) where: Base-Base interactions energy: -473.141 where: short stacking energy: -201.491 Base-Backbone interact. energy: -0.398 local terms energy: -239.778222 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -713.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.040855 (E_RNA) where: Base-Base interactions energy: -500.605 where: short stacking energy: -199.832 Base-Backbone interact. energy: -1.371 local terms energy: -214.064516 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 2.255 (S_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: 57 Temperature: 1.150000 Total energy: -635.785676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.785676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.060626 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -188.133 Base-Backbone interact. energy: -0.673 local terms energy: -211.727401 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -619.381184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.381184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.725618 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.129 local terms energy: -202.343462 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -616.223299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.223299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.421421 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -174.808 Base-Backbone interact. energy: -1.788 local terms energy: -206.960247 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -588.388274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.388274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574644 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -168.166 Base-Backbone interact. energy: 0.123 local terms energy: -200.698476 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 2.186 (S_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: 57 Temperature: 1.350000 Total energy: -578.050263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981578 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.254 local terms energy: -193.540226 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 1.931 (S_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: 58 Temperature: 0.900000 Total energy: -836.222746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.222746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.677706 (E_RNA) where: Base-Base interactions energy: -568.574 where: short stacking energy: -262.262 Base-Backbone interact. energy: -0.854 local terms energy: -267.249701 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -83.163 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -804.268483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.946910 (E_RNA) where: Base-Base interactions energy: -552.529 where: short stacking energy: -232.796 Base-Backbone interact. energy: -0.235 local terms energy: -252.182818 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -794.278239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.278239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.955530 (E_RNA) where: Base-Base interactions energy: -532.654 where: short stacking energy: -242.340 Base-Backbone interact. energy: 0.150 local terms energy: -262.451529 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -699.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.299172 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -200.982 Base-Backbone interact. energy: -0.675 local terms energy: -216.115430 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -737.984197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.984197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.268170 (E_RNA) where: Base-Base interactions energy: -511.854 where: short stacking energy: -212.842 Base-Backbone interact. energy: 0.073 local terms energy: -228.487563 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -631.568208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.544088 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -164.884 Base-Backbone interact. energy: -1.434 local terms energy: -215.770249 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -623.349645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.349645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.017506 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -172.147 Base-Backbone interact. energy: 0.570 local terms energy: -214.364235 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -606.539382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127980 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -188.925 Base-Backbone interact. energy: -0.423 local terms energy: -194.294777 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -586.956412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932219 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -159.733 Base-Backbone interact. energy: 2.180 local terms energy: -198.036284 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -578.173008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404747 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -150.780 Base-Backbone interact. energy: 1.249 local terms energy: -204.154331 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -817.692803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.692803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.481325 (E_RNA) where: Base-Base interactions energy: -555.709 where: short stacking energy: -241.408 Base-Backbone interact. energy: -0.105 local terms energy: -262.666838 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -811.452085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.452085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.160581 (E_RNA) where: Base-Base interactions energy: -560.460 where: short stacking energy: -232.410 Base-Backbone interact. energy: -0.504 local terms energy: -251.196730 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -801.785544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.785544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.789984 (E_RNA) where: Base-Base interactions energy: -537.890 where: short stacking energy: -228.955 Base-Backbone interact. energy: -0.107 local terms energy: -265.792988 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -721.876459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.623309 (E_RNA) where: Base-Base interactions energy: -482.271 where: short stacking energy: -199.938 Base-Backbone interact. energy: -0.853 local terms energy: -240.499100 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 1.747 (S_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: 59 Temperature: 1.100000 Total energy: -667.796094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.796094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.442503 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -201.654 Base-Backbone interact. energy: -0.675 local terms energy: -226.034732 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -648.017794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.017794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.173469 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.248 local terms energy: -201.593904 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -631.337944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.337944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.021510 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -190.741 Base-Backbone interact. energy: -2.028 local terms energy: -207.186226 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -599.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000795 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -180.925 Base-Backbone interact. energy: 0.861 local terms energy: -200.979760 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 2.604 (S_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: 59 Temperature: 1.300000 Total energy: -584.986332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610475 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -159.576 Base-Backbone interact. energy: 0.824 local terms energy: -195.475451 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -571.735777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.114363 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.987 local terms energy: -182.128157 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -823.088642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.088642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.645058 (E_RNA) where: Base-Base interactions energy: -572.358 where: short stacking energy: -238.181 Base-Backbone interact. energy: -0.556 local terms energy: -250.730482 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -75.518 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -795.150004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.217320 (E_RNA) where: Base-Base interactions energy: -549.554 where: short stacking energy: -224.314 Base-Backbone interact. energy: -0.595 local terms energy: -246.068113 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -782.697081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.697081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.437731 (E_RNA) where: Base-Base interactions energy: -534.637 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.510 local terms energy: -248.290651 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -713.268242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.268242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.277034 (E_RNA) where: Base-Base interactions energy: -475.522 where: short stacking energy: -201.176 Base-Backbone interact. energy: 0.359 local terms energy: -239.113784 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -676.194293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.194293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.530672 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -201.108 Base-Backbone interact. energy: -0.279 local terms energy: -242.312071 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -637.926524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.926524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.960708 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -178.876 Base-Backbone interact. energy: -0.290 local terms energy: -203.079568 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -623.397724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.397724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.095440 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -184.086 Base-Backbone interact. energy: -2.419 local terms energy: -207.702209 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -623.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.422619 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.316 local terms energy: -186.955673 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -586.415014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698750 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -172.115 Base-Backbone interact. energy: 0.706 local terms energy: -177.354094 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -589.284991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.284991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028465 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -170.905 Base-Backbone interact. energy: -1.445 local terms energy: -176.433730 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -833.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.294606 (E_RNA) where: Base-Base interactions energy: -578.017 where: short stacking energy: -238.725 Base-Backbone interact. energy: -0.896 local terms energy: -255.381886 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -813.156687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.156687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.816907 (E_RNA) where: Base-Base interactions energy: -553.567 where: short stacking energy: -238.301 Base-Backbone interact. energy: 0.305 local terms energy: -262.554375 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -749.311551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.311551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.257325 (E_RNA) where: Base-Base interactions energy: -510.365 where: short stacking energy: -211.760 Base-Backbone interact. energy: -0.018 local terms energy: -241.873959 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -697.713956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.713956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.367241 (E_RNA) where: Base-Base interactions energy: -482.016 where: short stacking energy: -202.918 Base-Backbone interact. energy: -0.966 local terms energy: -216.385057 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -698.702113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.702113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.879868 (E_RNA) where: Base-Base interactions energy: -484.892 where: short stacking energy: -225.873 Base-Backbone interact. energy: -1.483 local terms energy: -214.504395 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -631.139479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.995320 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -186.634 Base-Backbone interact. energy: 0.879 local terms energy: -202.202359 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -626.951411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.951411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.003494 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -186.131 Base-Backbone interact. energy: -0.482 local terms energy: -217.449803 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -624.334271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.334271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.185402 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -175.979 Base-Backbone interact. energy: -1.556 local terms energy: -204.249550 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -588.945961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533846 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -178.955 Base-Backbone interact. energy: -2.382 local terms energy: -193.097243 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -617.407206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.407206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.369839 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -179.882 Base-Backbone interact. energy: -0.546 local terms energy: -201.476875 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -825.621430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.621430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.216414 (E_RNA) where: Base-Base interactions energy: -556.709 where: short stacking energy: -240.574 Base-Backbone interact. energy: -2.163 local terms energy: -268.344956 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -822.819512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.819512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.951862 (E_RNA) where: Base-Base interactions energy: -571.235 where: short stacking energy: -246.159 Base-Backbone interact. energy: 0.150 local terms energy: -252.866339 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -741.758610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.758610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.064206 (E_RNA) where: Base-Base interactions energy: -493.760 where: short stacking energy: -212.675 Base-Backbone interact. energy: -2.560 local terms energy: -245.744915 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -697.760799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.760799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.160011 (E_RNA) where: Base-Base interactions energy: -472.592 where: short stacking energy: -205.550 Base-Backbone interact. energy: -0.866 local terms energy: -227.701870 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -677.760366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.760366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.552591 (E_RNA) where: Base-Base interactions energy: -457.619 where: short stacking energy: -192.409 Base-Backbone interact. energy: -0.772 local terms energy: -221.162330 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 1.792 (S_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: 62 Temperature: 1.150000 Total energy: -669.754170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.754170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.361207 (E_RNA) where: Base-Base interactions energy: -449.974 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.584 local terms energy: -219.802458 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -607.027345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745129 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.220 local terms energy: -201.907942 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -615.600361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.600361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838061 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -184.482 Base-Backbone interact. energy: -2.027 local terms energy: -184.241931 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -600.207013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555166 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.375 local terms energy: -192.911349 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -586.059617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764863 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -168.952 Base-Backbone interact. energy: -1.149 local terms energy: -187.441639 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -816.722241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.722241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.327649 (E_RNA) where: Base-Base interactions energy: -556.592 where: short stacking energy: -241.241 Base-Backbone interact. energy: -0.385 local terms energy: -261.350015 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: 1.605 (S_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: 63 Temperature: 0.950000 Total energy: -830.114104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.114104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.211077 (E_RNA) where: Base-Base interactions energy: -580.498 where: short stacking energy: -251.772 Base-Backbone interact. energy: -0.106 local terms energy: -250.607319 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -761.304282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.426192 (E_RNA) where: Base-Base interactions energy: -521.000 where: short stacking energy: -216.420 Base-Backbone interact. energy: -0.474 local terms energy: -240.952058 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -674.453072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.453072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.025957 (E_RNA) where: Base-Base interactions energy: -452.811 where: short stacking energy: -208.839 Base-Backbone interact. energy: -1.165 local terms energy: -223.050509 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -660.938656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.938656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.022372 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -195.381 Base-Backbone interact. energy: -0.648 local terms energy: -221.638063 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 1.084 (S_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: 63 Temperature: 1.150000 Total energy: -672.449898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.449898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.659692 (E_RNA) where: Base-Base interactions energy: -447.703 where: short stacking energy: -179.349 Base-Backbone interact. energy: 0.462 local terms energy: -226.418305 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 1.210 (S_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: 63 Temperature: 1.200000 Total energy: -615.197983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.197983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.368647 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.125 local terms energy: -200.875909 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -614.750862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.750862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.244440 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -169.026 Base-Backbone interact. energy: -1.084 local terms energy: -211.176078 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -615.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.553999 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -171.373 Base-Backbone interact. energy: -1.316 local terms energy: -201.076857 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -588.173947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736430 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -164.613 Base-Backbone interact. energy: 1.355 local terms energy: -204.849344 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -825.942685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.942685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.520802 (E_RNA) where: Base-Base interactions energy: -566.646 where: short stacking energy: -244.832 Base-Backbone interact. energy: 0.062 local terms energy: -259.936432 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -76.469 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -804.258013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.258013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.146697 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -227.127 Base-Backbone interact. energy: -0.942 local terms energy: -262.061072 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -76.533 Dist. restrs. and SS energy: 2.889 (S_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: 64 Temperature: 1.000000 Total energy: -760.123891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.123891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.615524 (E_RNA) where: Base-Base interactions energy: -520.682 where: short stacking energy: -228.357 Base-Backbone interact. energy: -0.480 local terms energy: -239.453372 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -690.842748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.157914 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -192.693 Base-Backbone interact. energy: -1.126 local terms energy: -225.746648 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -689.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946935 (E_RNA) where: Base-Base interactions energy: -461.401 where: short stacking energy: -222.487 Base-Backbone interact. energy: -1.315 local terms energy: -228.230096 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -659.219093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.219093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.672039 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -202.065 Base-Backbone interact. energy: -0.342 local terms energy: -211.611802 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -663.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.783339 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -187.508 Base-Backbone interact. energy: -1.225 local terms energy: -220.423514 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -611.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.987816 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.685 local terms energy: -219.509108 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -606.722538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108197 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -185.749 Base-Backbone interact. energy: -0.763 local terms energy: -203.617609 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -569.719370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552181 (E_RNA) where: Base-Base interactions energy: -371.947 where: short stacking energy: -159.779 Base-Backbone interact. energy: 0.870 local terms energy: -200.474908 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -805.560254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.560254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.731237 (E_RNA) where: Base-Base interactions energy: -556.821 where: short stacking energy: -234.562 Base-Backbone interact. energy: 0.999 local terms energy: -250.908791 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -811.452372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.452372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.714565 (E_RNA) where: Base-Base interactions energy: -549.492 where: short stacking energy: -235.266 Base-Backbone interact. energy: 0.933 local terms energy: -264.155806 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 1.262 (S_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: 65 Temperature: 1.000000 Total energy: -788.398937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.398937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.886495 (E_RNA) where: Base-Base interactions energy: -534.416 where: short stacking energy: -236.496 Base-Backbone interact. energy: -1.201 local terms energy: -254.269712 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -721.617623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.617623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.224753 (E_RNA) where: Base-Base interactions energy: -501.818 where: short stacking energy: -215.012 Base-Backbone interact. energy: -1.450 local terms energy: -219.956894 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -655.920639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.920639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.180972 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.489 local terms energy: -224.373767 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -676.525562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.525562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.188648 (E_RNA) where: Base-Base interactions energy: -453.336 where: short stacking energy: -188.854 Base-Backbone interact. energy: -1.550 local terms energy: -223.303086 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -618.231828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.708885 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -175.611 Base-Backbone interact. energy: -1.204 local terms energy: -188.374088 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -608.220729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.777468 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.316 local terms energy: -209.730944 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 4.557 (S_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: 65 Temperature: 1.300000 Total energy: -585.037142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330282 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.331 local terms energy: -199.391893 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -572.304314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222513 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -159.771 Base-Backbone interact. energy: 0.197 local terms energy: -188.909954 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -818.540829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.540829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.243859 (E_RNA) where: Base-Base interactions energy: -563.255 where: short stacking energy: -238.594 Base-Backbone interact. energy: -0.053 local terms energy: -255.935861 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -806.538124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.538124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.100668 (E_RNA) where: Base-Base interactions energy: -558.836 where: short stacking energy: -236.525 Base-Backbone interact. energy: -0.009 local terms energy: -248.255710 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -781.955154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.955154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.581180 (E_RNA) where: Base-Base interactions energy: -544.379 where: short stacking energy: -224.342 Base-Backbone interact. energy: 0.950 local terms energy: -240.152388 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -712.956381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.956381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.517551 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -196.621 Base-Backbone interact. energy: -0.136 local terms energy: -238.129181 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -677.313588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.313588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.690241 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -186.261 Base-Backbone interact. energy: 1.376 local terms energy: -233.678031 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -642.377366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.377366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.419555 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.540 local terms energy: -219.124902 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -636.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954776 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -198.719 Base-Backbone interact. energy: -1.456 local terms energy: -205.851010 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -607.628762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053290 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -175.137 Base-Backbone interact. energy: 0.238 local terms energy: -197.830123 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -585.982828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.982828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322023 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -175.576 Base-Backbone interact. energy: 0.369 local terms energy: -183.781540 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -585.408200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164723 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -168.653 Base-Backbone interact. energy: 2.472 local terms energy: -187.633128 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -839.812204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.812204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.015557 (E_RNA) where: Base-Base interactions energy: -579.260 where: short stacking energy: -260.716 Base-Backbone interact. energy: 1.969 local terms energy: -263.724118 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -812.377537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.377537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.694015 (E_RNA) where: Base-Base interactions energy: -561.325 where: short stacking energy: -234.672 Base-Backbone interact. energy: -1.302 local terms energy: -251.067669 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -780.470851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.693843 (E_RNA) where: Base-Base interactions energy: -540.972 where: short stacking energy: -214.391 Base-Backbone interact. energy: -0.809 local terms energy: -238.912959 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -701.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.968483 (E_RNA) where: Base-Base interactions energy: -479.294 where: short stacking energy: -208.545 Base-Backbone interact. energy: -0.937 local terms energy: -222.737203 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -704.625701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.625701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.908981 (E_RNA) where: Base-Base interactions energy: -469.871 where: short stacking energy: -197.110 Base-Backbone interact. energy: -2.458 local terms energy: -233.580102 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -630.446592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.446592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.992523 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -188.951 Base-Backbone interact. energy: -0.489 local terms energy: -204.073834 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -619.997706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.997706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.412982 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -182.879 Base-Backbone interact. energy: 2.555 local terms energy: -211.900477 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 1.415 (S_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: 67 Temperature: 1.250000 Total energy: -613.117034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.117034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.348681 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -180.894 Base-Backbone interact. energy: -1.137 local terms energy: -188.010937 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -588.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080736 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.999 local terms energy: -194.853313 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -572.326250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954873 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -159.110 Base-Backbone interact. energy: 1.620 local terms energy: -194.279055 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 1.629 (S_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: 68 Temperature: 0.900000 Total energy: -828.670804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.670804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.700509 (E_RNA) where: Base-Base interactions energy: -577.757 where: short stacking energy: -228.041 Base-Backbone interact. energy: -0.380 local terms energy: -252.563524 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -796.742171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.742171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.724987 (E_RNA) where: Base-Base interactions energy: -534.228 where: short stacking energy: -232.741 Base-Backbone interact. energy: 1.429 local terms energy: -264.925688 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -768.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.755056 (E_RNA) where: Base-Base interactions energy: -525.997 where: short stacking energy: -224.667 Base-Backbone interact. energy: -0.965 local terms energy: -242.792996 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -695.051067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.051067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.176853 (E_RNA) where: Base-Base interactions energy: -473.985 where: short stacking energy: -193.871 Base-Backbone interact. energy: -0.759 local terms energy: -221.433092 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -662.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.294508 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -193.020 Base-Backbone interact. energy: -0.233 local terms energy: -220.994761 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -679.833872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.833872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.450084 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -188.271 Base-Backbone interact. energy: -1.428 local terms energy: -218.647510 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -629.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.580099 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.399 local terms energy: -210.881555 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -592.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577300 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.350 local terms energy: -194.689818 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 1.959 (S_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: 68 Temperature: 1.300000 Total energy: -579.558670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462119 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.450 local terms energy: -195.145493 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -549.155198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828143 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.672 local terms energy: -172.188194 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -832.913950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.913950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.460176 (E_RNA) where: Base-Base interactions energy: -582.026 where: short stacking energy: -237.400 Base-Backbone interact. energy: -0.742 local terms energy: -251.691904 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -74.700 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -781.114905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.114905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.244656 (E_RNA) where: Base-Base interactions energy: -533.926 where: short stacking energy: -217.259 Base-Backbone interact. energy: -0.420 local terms energy: -248.898837 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -799.599774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.599774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.842591 (E_RNA) where: Base-Base interactions energy: -546.838 where: short stacking energy: -237.652 Base-Backbone interact. energy: 0.102 local terms energy: -255.107329 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -697.772519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.772519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.560706 (E_RNA) where: Base-Base interactions energy: -480.431 where: short stacking energy: -194.714 Base-Backbone interact. energy: -0.861 local terms energy: -217.268369 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -693.955337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.955337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.580445 (E_RNA) where: Base-Base interactions energy: -452.957 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.374 local terms energy: -241.249077 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -629.356813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.356813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.691607 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -175.774 Base-Backbone interact. energy: 0.466 local terms energy: -205.119503 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -618.291164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.291164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.632961 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -176.914 Base-Backbone interact. energy: -1.028 local terms energy: -196.108776 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -623.370497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.370497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.419938 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -179.565 Base-Backbone interact. energy: -0.231 local terms energy: -203.233305 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -610.630662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.630662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061858 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.170 local terms energy: -217.276933 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -567.389370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620944 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.694 local terms energy: -188.783346 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -823.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.573567 (E_RNA) where: Base-Base interactions energy: -563.037 where: short stacking energy: -239.804 Base-Backbone interact. energy: -0.988 local terms energy: -260.549286 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -784.275363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.275363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.452380 (E_RNA) where: Base-Base interactions energy: -529.310 where: short stacking energy: -221.702 Base-Backbone interact. energy: -0.225 local terms energy: -255.916842 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -789.737512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.737512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.652722 (E_RNA) where: Base-Base interactions energy: -535.152 where: short stacking energy: -233.202 Base-Backbone interact. energy: 0.078 local terms energy: -255.578990 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -694.164054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.164054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.832116 (E_RNA) where: Base-Base interactions energy: -470.308 where: short stacking energy: -206.120 Base-Backbone interact. energy: -0.366 local terms energy: -225.159052 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -660.634436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.634436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.189497 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -197.901 Base-Backbone interact. energy: -1.261 local terms energy: -217.094287 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -645.408271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.408271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.492473 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -189.347 Base-Backbone interact. energy: 0.180 local terms energy: -226.758494 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -627.646703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.646703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.780690 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -191.468 Base-Backbone interact. energy: 0.930 local terms energy: -202.316315 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -601.547665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231366 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.887 local terms energy: -194.240864 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -603.252798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032752 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.439 local terms energy: -196.638445 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -586.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449418 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -182.097 Base-Backbone interact. energy: -0.642 local terms energy: -196.867500 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 3.262 (S_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: 71 Temperature: 0.900000 Total energy: -823.733838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.733838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.501554 (E_RNA) where: Base-Base interactions energy: -553.415 where: short stacking energy: -239.751 Base-Backbone interact. energy: -2.251 local terms energy: -268.835538 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -810.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.042707 (E_RNA) where: Base-Base interactions energy: -566.100 where: short stacking energy: -238.718 Base-Backbone interact. energy: -1.888 local terms energy: -244.055005 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -75.969 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -761.064964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.064964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.838079 (E_RNA) where: Base-Base interactions energy: -511.470 where: short stacking energy: -223.148 Base-Backbone interact. energy: -0.424 local terms energy: -249.943711 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -720.398181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.398181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.972002 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -204.772 Base-Backbone interact. energy: -1.526 local terms energy: -221.002512 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -665.800907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.800907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.000008 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -208.734 Base-Backbone interact. energy: 0.515 local terms energy: -224.430405 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -645.442829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.442829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.492731 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -176.560 Base-Backbone interact. energy: -0.959 local terms energy: -209.138728 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -622.201241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.201241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.904897 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -197.928 Base-Backbone interact. energy: 0.334 local terms energy: -192.247676 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -606.611404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821034 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -181.498 Base-Backbone interact. energy: 0.641 local terms energy: -193.336551 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -608.397610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395848 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.561 local terms energy: -197.638104 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -585.723459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627842 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -149.768 Base-Backbone interact. energy: -1.757 local terms energy: -199.516718 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -827.422730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.422730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.463580 (E_RNA) where: Base-Base interactions energy: -574.853 where: short stacking energy: -243.960 Base-Backbone interact. energy: -0.920 local terms energy: -253.690630 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 2.041 (S_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: 72 Temperature: 0.950000 Total energy: -816.849693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.849693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.958594 (E_RNA) where: Base-Base interactions energy: -550.850 where: short stacking energy: -243.317 Base-Backbone interact. energy: -1.308 local terms energy: -266.799860 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -742.745085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.745085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.098703 (E_RNA) where: Base-Base interactions energy: -519.156 where: short stacking energy: -229.541 Base-Backbone interact. energy: -0.362 local terms energy: -225.580947 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -758.735571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.735571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.312225 (E_RNA) where: Base-Base interactions energy: -524.085 where: short stacking energy: -218.035 Base-Backbone interact. energy: -0.548 local terms energy: -235.679849 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -664.414668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.414668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.007618 (E_RNA) where: Base-Base interactions energy: -453.869 where: short stacking energy: -184.661 Base-Backbone interact. energy: 1.145 local terms energy: -213.283127 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -647.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.530784 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -190.139 Base-Backbone interact. energy: 1.211 local terms energy: -223.296510 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -605.644412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724095 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -181.322 Base-Backbone interact. energy: 0.164 local terms energy: -197.258938 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -610.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437150 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -185.726 Base-Backbone interact. energy: -0.186 local terms energy: -207.708088 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -590.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109737 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.311 local terms energy: -210.935235 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -576.465041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.026581 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.224 local terms energy: -170.972288 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 1.562 (S_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: 73 Temperature: 0.900000 Total energy: -822.834918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.834918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.451299 (E_RNA) where: Base-Base interactions energy: -554.728 where: short stacking energy: -236.142 Base-Backbone interact. energy: -0.653 local terms energy: -268.070198 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -814.674570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.674570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.543593 (E_RNA) where: Base-Base interactions energy: -549.364 where: short stacking energy: -232.410 Base-Backbone interact. energy: -0.127 local terms energy: -267.052036 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -740.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.062972 (E_RNA) where: Base-Base interactions energy: -511.628 where: short stacking energy: -215.661 Base-Backbone interact. energy: 0.054 local terms energy: -229.488711 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -762.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.932565 (E_RNA) where: Base-Base interactions energy: -528.412 where: short stacking energy: -224.515 Base-Backbone interact. energy: -1.230 local terms energy: -233.291316 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -640.552139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.552139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.732100 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -192.749 Base-Backbone interact. energy: -0.578 local terms energy: -213.401797 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -655.920490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.920490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.200611 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -182.329 Base-Backbone interact. energy: -0.139 local terms energy: -219.799976 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -610.305092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.094167 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -166.245 Base-Backbone interact. energy: 2.711 local terms energy: -231.763964 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -613.577508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.347148 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -195.520 Base-Backbone interact. energy: 2.448 local terms energy: -191.551686 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -596.709108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769514 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.390 local terms energy: -220.009603 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 2.060 (S_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: 73 Temperature: 1.350000 Total energy: -563.776820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133109 (E_RNA) where: Base-Base interactions energy: -367.228 where: short stacking energy: -153.634 Base-Backbone interact. energy: 1.060 local terms energy: -200.964933 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -827.985291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.985291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.879614 (E_RNA) where: Base-Base interactions energy: -562.252 where: short stacking energy: -235.870 Base-Backbone interact. energy: -0.561 local terms energy: -267.066398 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -799.991957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.991957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.675387 (E_RNA) where: Base-Base interactions energy: -541.155 where: short stacking energy: -221.254 Base-Backbone interact. energy: -0.920 local terms energy: -258.600275 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -777.372278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.372278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.024186 (E_RNA) where: Base-Base interactions energy: -530.038 where: short stacking energy: -233.999 Base-Backbone interact. energy: -1.243 local terms energy: -247.743082 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 1.652 (S_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: -733.168290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.168290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.575716 (E_RNA) where: Base-Base interactions energy: -505.120 where: short stacking energy: -205.188 Base-Backbone interact. energy: 0.747 local terms energy: -230.202853 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -691.816439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.816439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.740765 (E_RNA) where: Base-Base interactions energy: -459.499 where: short stacking energy: -209.823 Base-Backbone interact. energy: 0.412 local terms energy: -233.653458 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -639.022711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.022711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.776203 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -187.228 Base-Backbone interact. energy: -0.823 local terms energy: -209.399806 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -611.522335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363960 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -182.535 Base-Backbone interact. energy: -0.330 local terms energy: -214.148169 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -600.691593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957532 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -174.544 Base-Backbone interact. energy: 0.128 local terms energy: -203.331762 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -588.554397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897835 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -160.837 Base-Backbone interact. energy: -1.978 local terms energy: -188.258438 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -583.697024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042979 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -171.773 Base-Backbone interact. energy: 0.209 local terms energy: -203.475368 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -838.728995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.728995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.899192 (E_RNA) where: Base-Base interactions energy: -575.763 where: short stacking energy: -254.472 Base-Backbone interact. energy: 0.331 local terms energy: -266.466949 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -804.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.376410 (E_RNA) where: Base-Base interactions energy: -553.933 where: short stacking energy: -244.199 Base-Backbone interact. energy: 0.159 local terms energy: -251.602598 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -765.208273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.212161 (E_RNA) where: Base-Base interactions energy: -532.736 where: short stacking energy: -220.654 Base-Backbone interact. energy: -0.264 local terms energy: -233.211998 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -744.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.304674 (E_RNA) where: Base-Base interactions energy: -519.221 where: short stacking energy: -230.277 Base-Backbone interact. energy: -0.192 local terms energy: -227.891650 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -670.717116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.717116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.202654 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -210.086 Base-Backbone interact. energy: -0.721 local terms energy: -221.910531 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -650.094629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.094629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.720623 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -185.283 Base-Backbone interact. energy: -1.094 local terms energy: -215.757175 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -624.918859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.918859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.723013 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -178.037 Base-Backbone interact. energy: -1.285 local terms energy: -196.355134 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -602.968260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324196 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -156.531 Base-Backbone interact. energy: 1.806 local terms energy: -204.738608 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -604.932233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913357 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -175.585 Base-Backbone interact. energy: -1.633 local terms energy: -209.714673 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 2.981 (S_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: -599.778616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.778616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631145 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -175.400 Base-Backbone interact. energy: 4.936 local terms energy: -192.507581 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -832.247204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.247204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.208841 (E_RNA) where: Base-Base interactions energy: -563.858 where: short stacking energy: -241.810 Base-Backbone interact. energy: -1.330 local terms energy: -269.021161 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -793.122261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.122261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.641431 (E_RNA) where: Base-Base interactions energy: -555.860 where: short stacking energy: -249.105 Base-Backbone interact. energy: -0.707 local terms energy: -238.073735 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 1.519 (S_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: 76 Temperature: 1.000000 Total energy: -769.221697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.221697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.103764 (E_RNA) where: Base-Base interactions energy: -536.971 where: short stacking energy: -228.117 Base-Backbone interact. energy: -0.637 local terms energy: -234.495519 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 2.882 (S_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: -745.752334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.172369 (E_RNA) where: Base-Base interactions energy: -525.026 where: short stacking energy: -213.846 Base-Backbone interact. energy: 0.373 local terms energy: -221.519032 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -670.276463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.276463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.483317 (E_RNA) where: Base-Base interactions energy: -449.194 where: short stacking energy: -197.742 Base-Backbone interact. energy: -0.462 local terms energy: -221.827531 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -635.384153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.384153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.212458 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -197.016 Base-Backbone interact. energy: 0.359 local terms energy: -215.145096 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -602.577177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410763 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -161.580 Base-Backbone interact. energy: 0.071 local terms energy: -202.756318 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -608.288051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108038 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.442 local terms energy: -204.890635 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -612.738010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.827721 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -188.651 Base-Backbone interact. energy: 3.651 local terms energy: -198.306311 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -576.426843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686097 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.388 local terms energy: -193.998535 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -828.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.244824 (E_RNA) where: Base-Base interactions energy: -569.352 where: short stacking energy: -243.440 Base-Backbone interact. energy: -1.325 local terms energy: -260.567937 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -75.352 Dist. restrs. and SS energy: 2.502 (S_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: 77 Temperature: 0.950000 Total energy: -803.040553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.040553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.570413 (E_RNA) where: Base-Base interactions energy: -547.448 where: short stacking energy: -236.372 Base-Backbone interact. energy: -2.276 local terms energy: -253.846379 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -763.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.170906 (E_RNA) where: Base-Base interactions energy: -512.232 where: short stacking energy: -226.892 Base-Backbone interact. energy: 1.343 local terms energy: -254.282271 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -761.674424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.873822 (E_RNA) where: Base-Base interactions energy: -516.356 where: short stacking energy: -218.417 Base-Backbone interact. energy: 0.242 local terms energy: -246.760376 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -654.680683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.680683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.194190 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.183 local terms energy: -228.463163 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -652.838005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.838005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.041635 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -196.582 Base-Backbone interact. energy: 2.012 local terms energy: -214.841887 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -56.151 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -629.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.285310 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -188.373 Base-Backbone interact. energy: -1.183 local terms energy: -211.432753 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -621.718670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.718670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.206348 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.359 local terms energy: -218.282669 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -601.366463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953372 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.262 local terms energy: -205.670207 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -589.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917094 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -174.954 Base-Backbone interact. energy: -1.259 local terms energy: -191.064009 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -823.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.361707 (E_RNA) where: Base-Base interactions energy: -570.960 where: short stacking energy: -238.149 Base-Backbone interact. energy: -0.086 local terms energy: -253.316147 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -808.493225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.493225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.429513 (E_RNA) where: Base-Base interactions energy: -552.782 where: short stacking energy: -220.378 Base-Backbone interact. energy: 1.945 local terms energy: -258.593073 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -787.303508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.303508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.918399 (E_RNA) where: Base-Base interactions energy: -539.275 where: short stacking energy: -237.061 Base-Backbone interact. energy: -1.583 local terms energy: -247.060286 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -747.294644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.294644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.981522 (E_RNA) where: Base-Base interactions energy: -503.550 where: short stacking energy: -214.585 Base-Backbone interact. energy: -0.700 local terms energy: -244.730861 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -649.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.306445 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -189.952 Base-Backbone interact. energy: -1.292 local terms energy: -221.083091 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -649.858385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.858385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627846 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -190.590 Base-Backbone interact. energy: -0.885 local terms energy: -211.257650 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -635.894221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.894221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.225015 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -177.492 Base-Backbone interact. energy: 2.702 local terms energy: -205.328055 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 1.331 (S_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: -628.947987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.947987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.285496 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -167.788 Base-Backbone interact. energy: 0.137 local terms energy: -210.575017 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -594.470179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.701242 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.538 local terms energy: -197.928436 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -576.575360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255028 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.398 local terms energy: -192.358671 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -825.516221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.516221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.826291 (E_RNA) where: Base-Base interactions energy: -550.000 where: short stacking energy: -238.084 Base-Backbone interact. energy: -0.869 local terms energy: -276.956878 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -81.357 Dist. restrs. and SS energy: 2.310 (S_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: 79 Temperature: 0.950000 Total energy: -794.331773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.331773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.816571 (E_RNA) where: Base-Base interactions energy: -536.287 where: short stacking energy: -225.934 Base-Backbone interact. energy: -1.515 local terms energy: -257.013706 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -781.951181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.951181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.635773 (E_RNA) where: Base-Base interactions energy: -534.820 where: short stacking energy: -221.890 Base-Backbone interact. energy: -2.018 local terms energy: -245.798457 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -736.097179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.097179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.565727 (E_RNA) where: Base-Base interactions energy: -494.416 where: short stacking energy: -204.098 Base-Backbone interact. energy: -1.081 local terms energy: -242.069380 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -669.129717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.129717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.696338 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -186.248 Base-Backbone interact. energy: -0.603 local terms energy: -223.880627 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 1.567 (S_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: 79 Temperature: 1.150000 Total energy: -656.176323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.176323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.740849 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -182.266 Base-Backbone interact. energy: -0.905 local terms energy: -222.004118 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -621.756056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.756056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.378440 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -183.319 Base-Backbone interact. energy: -1.272 local terms energy: -182.186968 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -603.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924761 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -170.518 Base-Backbone interact. energy: -1.218 local terms energy: -199.550414 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 1.522 (S_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: 79 Temperature: 1.300000 Total energy: -602.227766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.227766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736478 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -178.448 Base-Backbone interact. energy: 1.324 local terms energy: -216.050014 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -576.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179350 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.152 local terms energy: -180.568944 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -802.573931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.573931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.901327 (E_RNA) where: Base-Base interactions energy: -545.181 where: short stacking energy: -242.838 Base-Backbone interact. energy: -0.404 local terms energy: -257.316577 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -73.248 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -813.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.268082 (E_RNA) where: Base-Base interactions energy: -559.629 where: short stacking energy: -233.009 Base-Backbone interact. energy: -1.126 local terms energy: -253.513937 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -787.959976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.959976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.452630 (E_RNA) where: Base-Base interactions energy: -536.212 where: short stacking energy: -232.482 Base-Backbone interact. energy: -0.287 local terms energy: -251.953187 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -762.543207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.543207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.388414 (E_RNA) where: Base-Base interactions energy: -532.237 where: short stacking energy: -226.658 Base-Backbone interact. energy: -0.371 local terms energy: -230.780175 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -700.889060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.245358 (E_RNA) where: Base-Base interactions energy: -467.610 where: short stacking energy: -191.070 Base-Backbone interact. energy: 0.520 local terms energy: -235.154416 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -655.695045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.695045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.049267 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.124 local terms energy: -224.487033 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -620.889576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.889576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.280588 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.843 local terms energy: -202.007545 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -604.852325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787355 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -182.786 Base-Backbone interact. energy: -0.336 local terms energy: -201.218403 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -592.948846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348292 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.520 local terms energy: -194.054707 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -590.240497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679830 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.195 local terms energy: -187.720555 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -806.673805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.673805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.028394 (E_RNA) where: Base-Base interactions energy: -542.921 where: short stacking energy: -233.567 Base-Backbone interact. energy: -2.117 local terms energy: -262.990551 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -801.910626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.910626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.986991 (E_RNA) where: Base-Base interactions energy: -541.721 where: short stacking energy: -230.279 Base-Backbone interact. energy: -1.218 local terms energy: -262.048309 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -800.796642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.796642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.232980 (E_RNA) where: Base-Base interactions energy: -551.485 where: short stacking energy: -223.239 Base-Backbone interact. energy: -1.729 local terms energy: -248.018741 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: 0.436 (S_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: -740.796955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.796955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.787200 (E_RNA) where: Base-Base interactions energy: -512.673 where: short stacking energy: -207.438 Base-Backbone interact. energy: -0.736 local terms energy: -228.378130 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -688.917006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.917006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.648168 (E_RNA) where: Base-Base interactions energy: -466.033 where: short stacking energy: -193.904 Base-Backbone interact. energy: -0.775 local terms energy: -223.839189 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -655.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.703327 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -211.082 Base-Backbone interact. energy: 0.034 local terms energy: -213.688501 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -611.194783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.194783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093272 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.878 local terms energy: -193.452561 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -593.388920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529138 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -167.886 Base-Backbone interact. energy: -1.740 local terms energy: -205.349993 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -596.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788587 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.747 local terms energy: -200.306263 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 1.816 (S_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: 81 Temperature: 1.350000 Total energy: -565.263659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155605 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.566 local terms energy: -190.814890 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -830.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.560250 (E_RNA) where: Base-Base interactions energy: -570.016 where: short stacking energy: -245.353 Base-Backbone interact. energy: -1.170 local terms energy: -260.374404 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -784.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.237637 (E_RNA) where: Base-Base interactions energy: -532.944 where: short stacking energy: -223.046 Base-Backbone interact. energy: -1.475 local terms energy: -251.818424 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 1.748 (S_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: -750.147239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.147239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.867159 (E_RNA) where: Base-Base interactions energy: -517.616 where: short stacking energy: -222.036 Base-Backbone interact. energy: -0.213 local terms energy: -234.037791 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -795.023036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.023036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.609650 (E_RNA) where: Base-Base interactions energy: -547.944 where: short stacking energy: -231.718 Base-Backbone interact. energy: -1.663 local terms energy: -247.002883 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -71.790 Dist. restrs. and SS energy: 1.587 (S_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: 82 Temperature: 1.100000 Total energy: -681.663715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.663715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.112995 (E_RNA) where: Base-Base interactions energy: -463.884 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.397 local terms energy: -219.831737 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -687.509385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.509385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.816224 (E_RNA) where: Base-Base interactions energy: -458.954 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.557 local terms energy: -229.305648 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -625.424276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.424276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.190910 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -189.728 Base-Backbone interact. energy: -0.230 local terms energy: -213.732570 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 2.767 (S_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: 82 Temperature: 1.250000 Total energy: -627.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.976083 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.610 local terms energy: -219.523578 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -595.016443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001299 (E_RNA) where: Base-Base interactions energy: -390.921 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.420 local terms energy: -205.660260 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 1.985 (S_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: 82 Temperature: 1.350000 Total energy: -565.902486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486625 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -151.744 Base-Backbone interact. energy: -1.491 local terms energy: -191.587114 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -813.620968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.620968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.268639 (E_RNA) where: Base-Base interactions energy: -562.951 where: short stacking energy: -237.781 Base-Backbone interact. energy: -1.392 local terms energy: -249.925390 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -788.595761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.595761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.141077 (E_RNA) where: Base-Base interactions energy: -542.210 where: short stacking energy: -233.317 Base-Backbone interact. energy: -2.258 local terms energy: -244.672701 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -769.588032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.588032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.296160 (E_RNA) where: Base-Base interactions energy: -524.772 where: short stacking energy: -228.875 Base-Backbone interact. energy: -0.885 local terms energy: -244.639050 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -774.273402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.273402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.274491 (E_RNA) where: Base-Base interactions energy: -529.441 where: short stacking energy: -217.115 Base-Backbone interact. energy: -1.833 local terms energy: -244.001136 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: 1.001 (S_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: 83 Temperature: 1.100000 Total energy: -666.480792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.480792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.958321 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -189.619 Base-Backbone interact. energy: -1.128 local terms energy: -220.664404 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -665.990619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.990619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.012241 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -198.005 Base-Backbone interact. energy: -0.445 local terms energy: -224.862174 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -627.274083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.274083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.168555 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -202.352 Base-Backbone interact. energy: -0.932 local terms energy: -195.856426 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -612.013506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143599 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.614 local terms energy: -208.646643 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -593.175039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838215 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.885 local terms energy: -205.547316 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -581.886960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761620 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -168.619 Base-Backbone interact. energy: 0.556 local terms energy: -194.062124 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -804.082567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.082567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.240919 (E_RNA) where: Base-Base interactions energy: -545.678 where: short stacking energy: -230.899 Base-Backbone interact. energy: -0.871 local terms energy: -258.692427 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -808.693191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.693191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.410943 (E_RNA) where: Base-Base interactions energy: -553.035 where: short stacking energy: -223.517 Base-Backbone interact. energy: -1.087 local terms energy: -255.289302 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -766.409765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.409765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.010712 (E_RNA) where: Base-Base interactions energy: -515.595 where: short stacking energy: -229.255 Base-Backbone interact. energy: -0.660 local terms energy: -250.755368 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -778.442369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.442369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.661756 (E_RNA) where: Base-Base interactions energy: -528.987 where: short stacking energy: -239.231 Base-Backbone interact. energy: -1.117 local terms energy: -249.557287 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -685.230706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.230706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.247953 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -205.965 Base-Backbone interact. energy: -1.218 local terms energy: -212.901073 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 2.017 (S_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: 84 Temperature: 1.150000 Total energy: -646.744629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.744629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.505235 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -190.686 Base-Backbone interact. energy: -1.180 local terms energy: -208.904514 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -627.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.514135 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -180.869 Base-Backbone interact. energy: -1.632 local terms energy: -195.226389 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -620.855189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.855189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.220395 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -181.847 Base-Backbone interact. energy: -1.050 local terms energy: -201.952831 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -590.545890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596830 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -178.135 Base-Backbone interact. energy: -0.654 local terms energy: -189.695959 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -593.207242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020261 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -168.081 Base-Backbone interact. energy: -1.346 local terms energy: -190.210500 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -815.564457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.499388 (E_RNA) where: Base-Base interactions energy: -557.421 where: short stacking energy: -237.990 Base-Backbone interact. energy: -1.478 local terms energy: -259.600192 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -73.140 Dist. restrs. and SS energy: 2.935 (S_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: 85 Temperature: 0.950000 Total energy: -803.894925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.894925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.985990 (E_RNA) where: Base-Base interactions energy: -545.712 where: short stacking energy: -231.071 Base-Backbone interact. energy: 0.234 local terms energy: -260.507968 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -79.967 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -780.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.298509 (E_RNA) where: Base-Base interactions energy: -531.314 where: short stacking energy: -233.336 Base-Backbone interact. energy: -0.674 local terms energy: -250.311213 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 1.462 (S_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: 85 Temperature: 1.050000 Total energy: -766.405213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.574146 (E_RNA) where: Base-Base interactions energy: -532.542 where: short stacking energy: -222.082 Base-Backbone interact. energy: -0.934 local terms energy: -234.098140 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -677.918788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.860945 (E_RNA) where: Base-Base interactions energy: -451.127 where: short stacking energy: -200.272 Base-Backbone interact. energy: -0.115 local terms energy: -227.619077 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -626.711260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.711260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.131473 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -187.486 Base-Backbone interact. energy: -0.354 local terms energy: -200.626815 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -633.579767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.579767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.216043 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -183.696 Base-Backbone interact. energy: -2.233 local terms energy: -223.248197 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 1.636 (S_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: 85 Temperature: 1.250000 Total energy: -604.348216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690423 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.506 local terms energy: -193.946647 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -595.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979148 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -162.432 Base-Backbone interact. energy: 0.165 local terms energy: -200.088439 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -569.852952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430939 (E_RNA) where: Base-Base interactions energy: -379.589 where: short stacking energy: -157.374 Base-Backbone interact. energy: 0.258 local terms energy: -191.099927 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -822.346263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.346263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.127101 (E_RNA) where: Base-Base interactions energy: -559.045 where: short stacking energy: -238.706 Base-Backbone interact. energy: 0.057 local terms energy: -265.139597 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -81.230 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -793.284663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.284663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.784166 (E_RNA) where: Base-Base interactions energy: -535.671 where: short stacking energy: -228.002 Base-Backbone interact. energy: -2.031 local terms energy: -257.082184 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -71.114 Dist. restrs. and SS energy: 1.500 (S_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: 86 Temperature: 1.000000 Total energy: -784.695570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.695570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.321588 (E_RNA) where: Base-Base interactions energy: -521.715 where: short stacking energy: -219.999 Base-Backbone interact. energy: -2.324 local terms energy: -263.281973 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -762.164580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.164580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.404886 (E_RNA) where: Base-Base interactions energy: -513.361 where: short stacking energy: -232.521 Base-Backbone interact. energy: -1.216 local terms energy: -248.827453 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -671.010087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.010087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.054154 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -200.344 Base-Backbone interact. energy: -0.397 local terms energy: -220.925789 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -679.427193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.427193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.422091 (E_RNA) where: Base-Base interactions energy: -462.247 where: short stacking energy: -216.992 Base-Backbone interact. energy: 6.338 local terms energy: -225.513178 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -629.860066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.860066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.382818 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -189.797 Base-Backbone interact. energy: -0.785 local terms energy: -214.336717 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -595.179709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626442 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -167.916 Base-Backbone interact. energy: 0.120 local terms energy: -193.136868 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -594.111387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229830 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -169.023 Base-Backbone interact. energy: -1.470 local terms energy: -205.633580 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -598.592872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333229 (E_RNA) where: Base-Base interactions energy: -397.100 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.844 local terms energy: -201.388898 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -829.345746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.345746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.965762 (E_RNA) where: Base-Base interactions energy: -552.698 where: short stacking energy: -243.695 Base-Backbone interact. energy: -0.164 local terms energy: -277.103678 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -799.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.714294 (E_RNA) where: Base-Base interactions energy: -542.523 where: short stacking energy: -222.653 Base-Backbone interact. energy: -0.828 local terms energy: -256.363169 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -782.960350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.960350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.140897 (E_RNA) where: Base-Base interactions energy: -541.269 where: short stacking energy: -227.591 Base-Backbone interact. energy: -0.462 local terms energy: -242.409717 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -752.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.884136 (E_RNA) where: Base-Base interactions energy: -506.521 where: short stacking energy: -208.009 Base-Backbone interact. energy: 1.298 local terms energy: -247.661512 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -669.585735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.837115 (E_RNA) where: Base-Base interactions energy: -451.192 where: short stacking energy: -184.759 Base-Backbone interact. energy: 1.196 local terms energy: -221.842035 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -666.070067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.697253 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -197.155 Base-Backbone interact. energy: 1.200 local terms energy: -214.042522 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -638.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.491577 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -189.259 Base-Backbone interact. energy: 0.218 local terms energy: -213.560590 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -613.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.345761 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -178.899 Base-Backbone interact. energy: 0.654 local terms energy: -205.960513 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -574.801833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911466 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -156.875 Base-Backbone interact. energy: 1.128 local terms energy: -195.419487 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 2.110 (S_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: -578.517526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919340 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -155.879 Base-Backbone interact. energy: 0.661 local terms energy: -198.533903 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -816.162146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.162146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.595462 (E_RNA) where: Base-Base interactions energy: -551.977 where: short stacking energy: -243.750 Base-Backbone interact. energy: -0.405 local terms energy: -265.212983 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -819.402724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.402724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.053688 (E_RNA) where: Base-Base interactions energy: -551.232 where: short stacking energy: -247.672 Base-Backbone interact. energy: -0.395 local terms energy: -269.426398 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: 1.651 (S_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: 88 Temperature: 1.000000 Total energy: -794.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.805144 (E_RNA) where: Base-Base interactions energy: -530.533 where: short stacking energy: -217.689 Base-Backbone interact. energy: -0.993 local terms energy: -266.278531 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -75.595 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -752.941526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.941526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.292278 (E_RNA) where: Base-Base interactions energy: -517.508 where: short stacking energy: -218.856 Base-Backbone interact. energy: -1.096 local terms energy: -235.688426 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -669.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.461913 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -187.701 Base-Backbone interact. energy: 0.433 local terms energy: -218.083097 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -656.535929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.535929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.345107 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -195.690 Base-Backbone interact. energy: -0.216 local terms energy: -222.885111 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -612.232679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.232679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.104498 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.782 local terms energy: -197.121470 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -597.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345349 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.631 local terms energy: -192.722666 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 2.533 (S_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: -582.631036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614344 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -156.992 Base-Backbone interact. energy: 2.365 local terms energy: -193.615055 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -542.529078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.947268 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -154.338 Base-Backbone interact. energy: -2.213 local terms energy: -186.301710 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -816.852746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.852746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.816182 (E_RNA) where: Base-Base interactions energy: -556.466 where: short stacking energy: -231.673 Base-Backbone interact. energy: -1.065 local terms energy: -261.284985 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -808.594061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.594061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.124843 (E_RNA) where: Base-Base interactions energy: -551.070 where: short stacking energy: -230.451 Base-Backbone interact. energy: 0.653 local terms energy: -258.707855 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -780.654258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.654258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.222050 (E_RNA) where: Base-Base interactions energy: -528.696 where: short stacking energy: -222.484 Base-Backbone interact. energy: -0.044 local terms energy: -253.482440 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -761.534635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.534635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.927336 (E_RNA) where: Base-Base interactions energy: -523.622 where: short stacking energy: -222.405 Base-Backbone interact. energy: -0.681 local terms energy: -239.624644 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -670.331799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.331799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.676430 (E_RNA) where: Base-Base interactions energy: -446.869 where: short stacking energy: -200.901 Base-Backbone interact. energy: -0.586 local terms energy: -224.221445 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -650.995413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.995413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.449867 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -197.983 Base-Backbone interact. energy: -0.118 local terms energy: -212.788570 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -623.882697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.882697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.045461 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -182.319 Base-Backbone interact. energy: -0.174 local terms energy: -216.714452 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -606.342536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.342536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238730 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.163 local terms energy: -185.335792 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -598.769135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208486 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.705 local terms energy: -199.637410 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -594.188382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643870 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -176.046 Base-Backbone interact. energy: -1.134 local terms energy: -199.566208 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -819.966784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.810310 (E_RNA) where: Base-Base interactions energy: -569.589 where: short stacking energy: -243.830 Base-Backbone interact. energy: -0.520 local terms energy: -251.701055 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: 1.844 (S_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: 90 Temperature: 0.950000 Total energy: -819.498747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.498747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.281480 (E_RNA) where: Base-Base interactions energy: -551.480 where: short stacking energy: -219.139 Base-Backbone interact. energy: -0.931 local terms energy: -268.870373 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -77.359 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -778.132772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.132772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.286394 (E_RNA) where: Base-Base interactions energy: -535.043 where: short stacking energy: -226.746 Base-Backbone interact. energy: -0.153 local terms energy: -245.090394 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -760.551327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.551327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.690136 (E_RNA) where: Base-Base interactions energy: -523.360 where: short stacking energy: -223.251 Base-Backbone interact. energy: -2.352 local terms energy: -235.979061 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -656.497218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.497218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.183539 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -188.372 Base-Backbone interact. energy: -0.360 local terms energy: -223.242791 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 2.686 (S_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: 90 Temperature: 1.150000 Total energy: -646.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.171039 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -183.562 Base-Backbone interact. energy: -0.784 local terms energy: -213.306568 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -628.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.241994 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -196.085 Base-Backbone interact. energy: -0.264 local terms energy: -199.304267 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -597.240627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942086 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.735 local terms energy: -204.389186 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -597.961162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805407 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -164.791 Base-Backbone interact. energy: 0.277 local terms energy: -204.301409 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -594.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589401 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.301 local terms energy: -193.646060 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -824.168357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.168357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.587621 (E_RNA) where: Base-Base interactions energy: -570.889 where: short stacking energy: -245.995 Base-Backbone interact. energy: -0.928 local terms energy: -253.770870 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 1.419 (S_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: 91 Temperature: 0.950000 Total energy: -803.286547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.286547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.611418 (E_RNA) where: Base-Base interactions energy: -557.476 where: short stacking energy: -235.488 Base-Backbone interact. energy: -0.488 local terms energy: -247.647377 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 2.325 (S_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: -803.530741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.530741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.582835 (E_RNA) where: Base-Base interactions energy: -558.039 where: short stacking energy: -227.608 Base-Backbone interact. energy: -0.208 local terms energy: -247.335405 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -696.850730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.850730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.595410 (E_RNA) where: Base-Base interactions energy: -459.621 where: short stacking energy: -212.534 Base-Backbone interact. energy: -0.376 local terms energy: -238.598085 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -751.024044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.024044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.069146 (E_RNA) where: Base-Base interactions energy: -509.321 where: short stacking energy: -212.538 Base-Backbone interact. energy: -1.137 local terms energy: -241.611087 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -631.544390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.544390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.877480 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -177.698 Base-Backbone interact. energy: -0.344 local terms energy: -218.504290 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -629.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.064555 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.674 local terms energy: -209.242995 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 2.321 (S_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: 91 Temperature: 1.250000 Total energy: -621.816260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.816260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.367422 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -188.345 Base-Backbone interact. energy: 1.751 local terms energy: -210.659461 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -592.937786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181958 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.260 local terms energy: -196.900164 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 1.244 (S_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: 91 Temperature: 1.350000 Total energy: -591.273786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002580 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -162.522 Base-Backbone interact. energy: -1.078 local terms energy: -213.723078 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -809.705991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.705991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.191198 (E_RNA) where: Base-Base interactions energy: -570.209 where: short stacking energy: -237.545 Base-Backbone interact. energy: -1.863 local terms energy: -239.118892 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -71.023 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -815.391344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.391344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.538423 (E_RNA) where: Base-Base interactions energy: -569.446 where: short stacking energy: -229.349 Base-Backbone interact. energy: -0.453 local terms energy: -246.639316 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -770.500863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.500863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.905339 (E_RNA) where: Base-Base interactions energy: -535.090 where: short stacking energy: -225.105 Base-Backbone interact. energy: -0.143 local terms energy: -236.671425 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -693.848834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.848834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.070796 (E_RNA) where: Base-Base interactions energy: -469.773 where: short stacking energy: -193.932 Base-Backbone interact. energy: -0.582 local terms energy: -224.715820 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -735.471033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.471033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785287 (E_RNA) where: Base-Base interactions energy: -507.404 where: short stacking energy: -211.345 Base-Backbone interact. energy: -1.109 local terms energy: -227.272234 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -642.227052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.227052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.994423 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -195.900 Base-Backbone interact. energy: -1.008 local terms energy: -209.988264 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -633.792780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.792780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.096280 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.809 local terms energy: -214.964927 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -616.571778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.571778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508255 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -172.258 Base-Backbone interact. energy: -1.165 local terms energy: -201.349097 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 1.936 (S_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: -583.396649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213239 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -175.320 Base-Backbone interact. energy: 2.186 local terms energy: -199.476062 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -569.086671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818738 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -158.909 Base-Backbone interact. energy: 0.732 local terms energy: -192.187987 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -820.444008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.444008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.120874 (E_RNA) where: Base-Base interactions energy: -577.591 where: short stacking energy: -236.715 Base-Backbone interact. energy: 0.803 local terms energy: -245.332716 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -69.019 Dist. restrs. and SS energy: 1.677 (S_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: 93 Temperature: 0.950000 Total energy: -802.666540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.666540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.628637 (E_RNA) where: Base-Base interactions energy: -545.831 where: short stacking energy: -232.597 Base-Backbone interact. energy: -0.385 local terms energy: -257.411759 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -779.684236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.684236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.945311 (E_RNA) where: Base-Base interactions energy: -533.884 where: short stacking energy: -229.657 Base-Backbone interact. energy: 0.373 local terms energy: -247.434915 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -747.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.978381 (E_RNA) where: Base-Base interactions energy: -523.461 where: short stacking energy: -206.675 Base-Backbone interact. energy: -1.774 local terms energy: -222.743367 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -695.539779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.539779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.910548 (E_RNA) where: Base-Base interactions energy: -481.873 where: short stacking energy: -192.895 Base-Backbone interact. energy: -0.579 local terms energy: -213.458729 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -624.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.751182 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -188.810 Base-Backbone interact. energy: 0.537 local terms energy: -213.617360 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 1.539 (S_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: 93 Temperature: 1.200000 Total energy: -629.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.009329 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -176.753 Base-Backbone interact. energy: -1.348 local terms energy: -219.818057 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -628.613878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.613878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.012843 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -187.751 Base-Backbone interact. energy: 1.359 local terms energy: -210.011347 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 2.399 (S_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: 93 Temperature: 1.300000 Total energy: -591.457136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125071 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.335 local terms energy: -189.322999 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -576.798211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590321 (E_RNA) where: Base-Base interactions energy: -387.610 where: short stacking energy: -166.862 Base-Backbone interact. energy: 0.228 local terms energy: -190.208483 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -816.743256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.743256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.942294 (E_RNA) where: Base-Base interactions energy: -567.897 where: short stacking energy: -237.426 Base-Backbone interact. energy: -2.500 local terms energy: -247.545455 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -811.120393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.120393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.187867 (E_RNA) where: Base-Base interactions energy: -555.376 where: short stacking energy: -238.692 Base-Backbone interact. energy: -1.067 local terms energy: -255.745121 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -776.812825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.812825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.441572 (E_RNA) where: Base-Base interactions energy: -528.765 where: short stacking energy: -230.083 Base-Backbone interact. energy: -0.137 local terms energy: -248.538927 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -748.784825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.784825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.643454 (E_RNA) where: Base-Base interactions energy: -522.415 where: short stacking energy: -202.907 Base-Backbone interact. energy: -1.436 local terms energy: -225.792812 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -655.057730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.057730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.806382 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -198.800 Base-Backbone interact. energy: -2.075 local terms energy: -221.170743 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -656.081769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.081769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.933392 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -181.954 Base-Backbone interact. energy: -0.882 local terms energy: -211.157376 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -640.505723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.505723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.909481 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -198.267 Base-Backbone interact. energy: -1.208 local terms energy: -203.970213 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 1.404 (S_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: 94 Temperature: 1.250000 Total energy: -629.049052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.049052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.288687 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -187.790 Base-Backbone interact. energy: -1.523 local terms energy: -224.406239 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 1.240 (S_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: 94 Temperature: 1.300000 Total energy: -626.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.758926 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -185.628 Base-Backbone interact. energy: 2.845 local terms energy: -219.775831 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -577.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422490 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.204 local terms energy: -204.212928 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -806.447421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.447421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.854042 (E_RNA) where: Base-Base interactions energy: -550.929 where: short stacking energy: -236.175 Base-Backbone interact. energy: -0.607 local terms energy: -256.317129 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -786.828214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.828214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.780241 (E_RNA) where: Base-Base interactions energy: -539.899 where: short stacking energy: -234.695 Base-Backbone interact. energy: -0.801 local terms energy: -247.079957 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -788.171740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.171740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.643955 (E_RNA) where: Base-Base interactions energy: -539.631 where: short stacking energy: -239.605 Base-Backbone interact. energy: -0.192 local terms energy: -248.820767 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -766.960629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.960629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.138982 (E_RNA) where: Base-Base interactions energy: -524.640 where: short stacking energy: -224.970 Base-Backbone interact. energy: -0.147 local terms energy: -243.351723 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: 1.178 (S_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: 95 Temperature: 1.100000 Total energy: -662.352816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.352816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.823750 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -190.711 Base-Backbone interact. energy: -0.439 local terms energy: -231.203668 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: 1.471 (S_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: 95 Temperature: 1.150000 Total energy: -641.104288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.104288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.778734 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -192.171 Base-Backbone interact. energy: -0.978 local terms energy: -216.303020 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -643.828398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.828398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.321848 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -192.680 Base-Backbone interact. energy: -0.821 local terms energy: -217.008805 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -633.764846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.093945 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -180.128 Base-Backbone interact. energy: 1.250 local terms energy: -205.565474 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -59.256 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -610.633767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.633767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.547672 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -184.609 Base-Backbone interact. energy: 0.415 local terms energy: -194.243566 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -567.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078396 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.708 local terms energy: -187.105849 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -825.223764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.223764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.072907 (E_RNA) where: Base-Base interactions energy: -555.134 where: short stacking energy: -236.941 Base-Backbone interact. energy: -2.676 local terms energy: -268.263138 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -796.695752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.695752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.425504 (E_RNA) where: Base-Base interactions energy: -549.206 where: short stacking energy: -236.579 Base-Backbone interact. energy: -0.158 local terms energy: -248.061694 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -785.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.847855 (E_RNA) where: Base-Base interactions energy: -542.768 where: short stacking energy: -224.968 Base-Backbone interact. energy: -0.945 local terms energy: -243.135197 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -773.457768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.457768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.200278 (E_RNA) where: Base-Base interactions energy: -532.198 where: short stacking energy: -216.879 Base-Backbone interact. energy: -1.097 local terms energy: -240.905215 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -654.577182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.577182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.038019 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -178.649 Base-Backbone interact. energy: -2.001 local terms energy: -216.913599 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -632.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.516761 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -185.477 Base-Backbone interact. energy: -0.242 local terms energy: -208.041707 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. 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: -611.884810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.249694 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -167.071 Base-Backbone interact. energy: -1.916 local terms energy: -198.042183 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -623.465931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.465931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.573279 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -185.500 Base-Backbone interact. energy: -0.059 local terms energy: -215.047756 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -601.712469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.712469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696366 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -183.362 Base-Backbone interact. energy: 1.321 local terms energy: -181.552758 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -596.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.991708 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -172.124 Base-Backbone interact. energy: -1.291 local terms energy: -198.813369 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -806.621310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.621310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.065971 (E_RNA) where: Base-Base interactions energy: -548.073 where: short stacking energy: -231.509 Base-Backbone interact. energy: -1.659 local terms energy: -258.333411 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -814.917433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.664946 (E_RNA) where: Base-Base interactions energy: -552.586 where: short stacking energy: -230.664 Base-Backbone interact. energy: 0.609 local terms energy: -263.687868 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -786.666215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.666215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.368525 (E_RNA) where: Base-Base interactions energy: -538.649 where: short stacking energy: -223.214 Base-Backbone interact. energy: -1.783 local terms energy: -246.936602 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -658.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.890336 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -186.621 Base-Backbone interact. energy: -0.157 local terms energy: -221.942664 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -766.306417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.306417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.638472 (E_RNA) where: Base-Base interactions energy: -519.650 where: short stacking energy: -228.978 Base-Backbone interact. energy: 0.509 local terms energy: -249.497303 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -648.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.705513 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -188.518 Base-Backbone interact. energy: 0.674 local terms energy: -225.102962 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -620.696082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.696082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.367989 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -186.408 Base-Backbone interact. energy: -0.069 local terms energy: -209.070286 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 1.672 (S_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: 97 Temperature: 1.250000 Total energy: -588.596067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043512 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -173.846 Base-Backbone interact. energy: 0.461 local terms energy: -200.851718 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -602.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329052 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -158.856 Base-Backbone interact. energy: 0.952 local terms energy: -203.999651 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -574.473174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567954 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -148.975 Base-Backbone interact. energy: 1.156 local terms energy: -195.206429 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -823.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.401426 (E_RNA) where: Base-Base interactions energy: -570.879 where: short stacking energy: -244.034 Base-Backbone interact. energy: -0.847 local terms energy: -252.675299 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -798.966293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.966293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.110883 (E_RNA) where: Base-Base interactions energy: -546.723 where: short stacking energy: -231.375 Base-Backbone interact. energy: -0.887 local terms energy: -252.500452 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -788.835957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.835957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.664379 (E_RNA) where: Base-Base interactions energy: -546.732 where: short stacking energy: -222.396 Base-Backbone interact. energy: -1.417 local terms energy: -242.515124 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -74.958 Dist. restrs. and SS energy: 1.828 (S_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: 98 Temperature: 1.050000 Total energy: -674.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.670726 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -207.928 Base-Backbone interact. energy: -1.345 local terms energy: -230.259031 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -756.897619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.897619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.978510 (E_RNA) where: Base-Base interactions energy: -498.283 where: short stacking energy: -203.645 Base-Backbone interact. energy: -0.106 local terms energy: -261.589276 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -652.626202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.626202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.457199 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -198.703 Base-Backbone interact. energy: -0.961 local terms energy: -217.904385 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -623.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.689203 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.250 local terms energy: -202.690976 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -628.445982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.445982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.643487 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -169.914 Base-Backbone interact. energy: 0.258 local terms energy: -220.614895 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -575.306101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764905 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.703 local terms energy: -175.137102 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -575.979449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441618 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -158.075 Base-Backbone interact. energy: -1.211 local terms energy: -198.932584 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -832.879834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.879834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.999716 (E_RNA) where: Base-Base interactions energy: -567.450 where: short stacking energy: -247.059 Base-Backbone interact. energy: -1.806 local terms energy: -265.744320 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: 2.120 (S_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: 99 Temperature: 0.950000 Total energy: -796.320817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.320817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.962392 (E_RNA) where: Base-Base interactions energy: -560.265 where: short stacking energy: -247.426 Base-Backbone interact. energy: 0.688 local terms energy: -238.385138 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 1.642 (S_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: 99 Temperature: 1.000000 Total energy: -742.866833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.866833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.689199 (E_RNA) where: Base-Base interactions energy: -503.478 where: short stacking energy: -199.559 Base-Backbone interact. energy: -0.233 local terms energy: -240.978779 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 1.822 (S_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: 99 Temperature: 1.050000 Total energy: -763.974152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.974152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.074025 (E_RNA) where: Base-Base interactions energy: -517.770 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.425 local terms energy: -247.879356 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 2.100 (S_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: 99 Temperature: 1.100000 Total energy: -653.378209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.378209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.132230 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -202.935 Base-Backbone interact. energy: -0.572 local terms energy: -219.213010 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -645.598468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.598468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.393975 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -196.174 Base-Backbone interact. energy: -0.442 local terms energy: -220.542808 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -619.521677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.521677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.221779 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -181.862 Base-Backbone interact. energy: -1.044 local terms energy: -203.880912 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -617.826266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.826266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.648671 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -172.743 Base-Backbone interact. energy: 1.458 local terms energy: -215.881429 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -598.406878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193478 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.549 local terms energy: -189.835595 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -568.503612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041636 (E_RNA) where: Base-Base interactions energy: -381.190 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.295 local terms energy: -188.556230 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -823.333205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.333205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.283488 (E_RNA) where: Base-Base interactions energy: -559.533 where: short stacking energy: -247.384 Base-Backbone interact. energy: -1.189 local terms energy: -263.561349 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -79.454 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -796.187130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.187130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.341181 (E_RNA) where: Base-Base interactions energy: -547.975 where: short stacking energy: -238.730 Base-Backbone interact. energy: -1.718 local terms energy: -248.648168 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -778.109100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.109100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.493110 (E_RNA) where: Base-Base interactions energy: -536.235 where: short stacking energy: -225.100 Base-Backbone interact. energy: -0.664 local terms energy: -242.594055 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -707.904060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.904060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.480526 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -201.031 Base-Backbone interact. energy: -1.401 local terms energy: -219.942509 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -667.144551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.144551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.863243 (E_RNA) where: Base-Base interactions energy: -451.629 where: short stacking energy: -197.070 Base-Backbone interact. energy: 0.043 local terms energy: -216.277530 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -645.276768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.276768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.280494 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -194.013 Base-Backbone interact. energy: -1.445 local terms energy: -197.759714 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -613.133374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.133374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908487 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -178.063 Base-Backbone interact. energy: -1.273 local terms energy: -195.336400 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -608.262249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653271 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -163.094 Base-Backbone interact. energy: 1.068 local terms energy: -216.081253 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -598.391060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386537 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -168.211 Base-Backbone interact. energy: 0.406 local terms energy: -197.971237 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -586.908253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864395 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -176.773 Base-Backbone interact. energy: 0.125 local terms energy: -198.139961 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -831.258489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.258489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.000376 (E_RNA) where: Base-Base interactions energy: -573.109 where: short stacking energy: -245.359 Base-Backbone interact. energy: -0.659 local terms energy: -259.232195 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -74.339 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -800.120913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.120913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.866632 (E_RNA) where: Base-Base interactions energy: -554.361 where: short stacking energy: -238.817 Base-Backbone interact. energy: -0.917 local terms energy: -246.588425 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 1.746 (S_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: 101 Temperature: 1.000000 Total energy: -792.582740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.582740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.826021 (E_RNA) where: Base-Base interactions energy: -554.087 where: short stacking energy: -236.611 Base-Backbone interact. energy: -0.028 local terms energy: -239.710877 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -724.313235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.313235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.090830 (E_RNA) where: Base-Base interactions energy: -493.279 where: short stacking energy: -207.734 Base-Backbone interact. energy: -1.992 local terms energy: -229.819766 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -680.351150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.351150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.724369 (E_RNA) where: Base-Base interactions energy: -468.256 where: short stacking energy: -208.260 Base-Backbone interact. energy: -0.241 local terms energy: -214.226834 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -637.347418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.347418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.713176 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.511 local terms energy: -202.653068 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -644.316059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.316059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.335368 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -206.974 Base-Backbone interact. energy: -0.183 local terms energy: -205.941198 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -615.093491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333849 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -191.315 Base-Backbone interact. energy: -0.569 local terms energy: -194.317830 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -589.487626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551063 (E_RNA) where: Base-Base interactions energy: -396.302 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.454 local terms energy: -193.794997 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -563.067208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297065 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -164.157 Base-Backbone interact. energy: 3.353 local terms energy: -180.543728 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -816.603970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.603970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.799949 (E_RNA) where: Base-Base interactions energy: -555.220 where: short stacking energy: -234.983 Base-Backbone interact. energy: -1.380 local terms energy: -260.199459 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -797.255348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.255348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.578618 (E_RNA) where: Base-Base interactions energy: -554.950 where: short stacking energy: -227.882 Base-Backbone interact. energy: -0.126 local terms energy: -242.502683 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -785.409641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.409641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.894248 (E_RNA) where: Base-Base interactions energy: -540.143 where: short stacking energy: -233.099 Base-Backbone interact. energy: -0.228 local terms energy: -246.523681 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -702.738231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.738231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.480380 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -205.745 Base-Backbone interact. energy: 1.880 local terms energy: -226.257082 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -687.016703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.016703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.997126 (E_RNA) where: Base-Base interactions energy: -472.187 where: short stacking energy: -200.395 Base-Backbone interact. energy: -0.702 local terms energy: -216.107262 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -672.456068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.456068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.229473 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.344 local terms energy: -240.246106 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -628.294177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.294177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.447319 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.978 local terms energy: -199.061984 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -596.605161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119841 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -171.939 Base-Backbone interact. energy: 4.538 local terms energy: -188.957387 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -597.967404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.466122 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.865 local terms energy: -182.676194 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -554.522414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.522414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135565 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -162.951 Base-Backbone interact. energy: -1.566 local terms energy: -186.904215 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -819.295279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.295279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.289370 (E_RNA) where: Base-Base interactions energy: -546.100 where: short stacking energy: -235.721 Base-Backbone interact. energy: 1.166 local terms energy: -275.355341 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -814.914874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.914874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.965227 (E_RNA) where: Base-Base interactions energy: -554.168 where: short stacking energy: -245.210 Base-Backbone interact. energy: -1.391 local terms energy: -260.406106 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -776.053562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.053562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.178297 (E_RNA) where: Base-Base interactions energy: -543.920 where: short stacking energy: -227.723 Base-Backbone interact. energy: -0.585 local terms energy: -232.673363 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -724.090132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.090132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.819770 (E_RNA) where: Base-Base interactions energy: -496.348 where: short stacking energy: -214.674 Base-Backbone interact. energy: -0.429 local terms energy: -228.042287 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -665.893587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.893587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.287146 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -195.093 Base-Backbone interact. energy: -1.350 local terms energy: -223.920830 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -659.331006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.331006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.363316 (E_RNA) where: Base-Base interactions energy: -454.574 where: short stacking energy: -189.238 Base-Backbone interact. energy: 0.202 local terms energy: -206.991034 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. 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: -662.947182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.947182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.589626 (E_RNA) where: Base-Base interactions energy: -451.178 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.664 local terms energy: -212.746697 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -613.452529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934731 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.118 local terms energy: -212.093298 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -586.718312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779360 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -182.565 Base-Backbone interact. energy: 0.682 local terms energy: -184.436051 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -564.393116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426210 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.286 local terms energy: -202.247118 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -820.587552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.587552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.117308 (E_RNA) where: Base-Base interactions energy: -570.731 where: short stacking energy: -238.691 Base-Backbone interact. energy: -2.713 local terms energy: -247.673033 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -76.313 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -799.894145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.894145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.027244 (E_RNA) where: Base-Base interactions energy: -539.358 where: short stacking energy: -230.464 Base-Backbone interact. energy: -1.093 local terms energy: -260.576818 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -75.454 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -792.830304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.830304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.289552 (E_RNA) where: Base-Base interactions energy: -537.390 where: short stacking energy: -231.267 Base-Backbone interact. energy: -0.795 local terms energy: -255.104227 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -732.528325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.528325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.405578 (E_RNA) where: Base-Base interactions energy: -490.166 where: short stacking energy: -203.208 Base-Backbone interact. energy: -0.677 local terms energy: -242.562296 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -659.773502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.773502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.201405 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.883 local terms energy: -239.077571 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -640.691347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.691347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.518478 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -180.633 Base-Backbone interact. energy: 1.700 local terms energy: -216.472610 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -666.703695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.703695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.736247 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -193.467 Base-Backbone interact. energy: -0.508 local terms energy: -241.128622 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -603.752234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384840 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -178.798 Base-Backbone interact. energy: -0.656 local terms energy: -196.687636 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -594.371678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353898 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -158.010 Base-Backbone interact. energy: 0.172 local terms energy: -192.584541 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -559.980544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909626 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -157.602 Base-Backbone interact. energy: 0.495 local terms energy: -177.765648 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -811.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.334098 (E_RNA) where: Base-Base interactions energy: -547.409 where: short stacking energy: -225.619 Base-Backbone interact. energy: -0.428 local terms energy: -264.496497 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -813.077484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.077484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.071291 (E_RNA) where: Base-Base interactions energy: -556.655 where: short stacking energy: -235.196 Base-Backbone interact. energy: -0.596 local terms energy: -257.820407 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -77.247 Dist. restrs. and SS energy: 1.994 (S_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: 105 Temperature: 1.000000 Total energy: -799.261461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.261461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.629048 (E_RNA) where: Base-Base interactions energy: -543.331 where: short stacking energy: -232.540 Base-Backbone interact. energy: 0.096 local terms energy: -257.394731 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -753.172774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.172774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.439901 (E_RNA) where: Base-Base interactions energy: -528.430 where: short stacking energy: -217.373 Base-Backbone interact. energy: -0.480 local terms energy: -225.529335 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -673.972454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.972454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.831046 (E_RNA) where: Base-Base interactions energy: -467.939 where: short stacking energy: -185.706 Base-Backbone interact. energy: -1.214 local terms energy: -205.678207 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -669.062933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.062933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.258003 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -190.839 Base-Backbone interact. energy: -1.345 local terms energy: -217.045087 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -617.651779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.651779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.338429 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -180.380 Base-Backbone interact. energy: 1.904 local terms energy: -207.236086 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -608.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023191 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -187.253 Base-Backbone interact. energy: -0.157 local terms energy: -193.150392 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -598.756873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652067 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -176.112 Base-Backbone interact. energy: -1.053 local terms energy: -193.566313 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -577.872721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944525 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -161.822 Base-Backbone interact. energy: 0.092 local terms energy: -187.633533 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -823.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.124368 (E_RNA) where: Base-Base interactions energy: -560.052 where: short stacking energy: -249.053 Base-Backbone interact. energy: -1.413 local terms energy: -263.658696 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -805.796233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.796233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.022408 (E_RNA) where: Base-Base interactions energy: -556.132 where: short stacking energy: -237.171 Base-Backbone interact. energy: -0.056 local terms energy: -250.834617 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -772.936650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.936650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.421510 (E_RNA) where: Base-Base interactions energy: -522.564 where: short stacking energy: -235.973 Base-Backbone interact. energy: -1.419 local terms energy: -249.437971 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -71.900 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -771.869008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.869008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.129639 (E_RNA) where: Base-Base interactions energy: -545.736 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.674 local terms energy: -226.720193 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -660.279765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.279765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.664654 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -198.024 Base-Backbone interact. energy: -1.969 local terms energy: -216.559732 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -648.873519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.167680 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.472 local terms energy: -226.897064 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -635.169147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.169147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721067 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -194.483 Base-Backbone interact. energy: -1.222 local terms energy: -205.756067 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -604.216375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700680 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -183.917 Base-Backbone interact. energy: 0.065 local terms energy: -192.656013 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -588.405781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202056 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.815 local terms energy: -197.695879 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -577.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721099 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -157.353 Base-Backbone interact. energy: 1.690 local terms energy: -195.055405 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -816.744863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.744863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.769545 (E_RNA) where: Base-Base interactions energy: -567.412 where: short stacking energy: -249.119 Base-Backbone interact. energy: -0.709 local terms energy: -249.647912 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -73.762 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -808.477680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.477680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.353434 (E_RNA) where: Base-Base interactions energy: -552.695 where: short stacking energy: -229.764 Base-Backbone interact. energy: -0.993 local terms energy: -257.665348 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -76.688 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -766.543168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.543168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.271996 (E_RNA) where: Base-Base interactions energy: -517.278 where: short stacking energy: -212.905 Base-Backbone interact. energy: -0.728 local terms energy: -250.265906 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -787.258650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.258650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.430251 (E_RNA) where: Base-Base interactions energy: -532.653 where: short stacking energy: -236.619 Base-Backbone interact. energy: -1.310 local terms energy: -255.467379 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -666.859704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.859704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.975667 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -208.277 Base-Backbone interact. energy: 0.883 local terms energy: -226.014482 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 2.116 (S_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: 107 Temperature: 1.150000 Total energy: -639.531535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.531535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.793361 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -187.756 Base-Backbone interact. energy: -0.289 local terms energy: -206.247288 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -624.939511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.939511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.965720 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.681 local terms energy: -199.887838 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -618.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.459399 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -181.834 Base-Backbone interact. energy: -0.454 local terms energy: -221.072508 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -604.529997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.873256 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.707 local terms energy: -211.766649 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -571.268130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290173 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -154.280 Base-Backbone interact. energy: -1.435 local terms energy: -189.469009 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -810.263037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.624048 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -233.319 Base-Backbone interact. energy: -0.493 local terms energy: -266.250421 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -801.678632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.678632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673418 (E_RNA) where: Base-Base interactions energy: -554.821 where: short stacking energy: -231.760 Base-Backbone interact. energy: 0.427 local terms energy: -248.279738 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: 0.995 (S_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: 108 Temperature: 1.000000 Total energy: -778.724328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.724328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.985157 (E_RNA) where: Base-Base interactions energy: -522.405 where: short stacking energy: -216.327 Base-Backbone interact. energy: -0.857 local terms energy: -256.723262 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -743.949220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.949220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.460460 (E_RNA) where: Base-Base interactions energy: -509.774 where: short stacking energy: -214.126 Base-Backbone interact. energy: -0.585 local terms energy: -234.101924 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -683.994967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.715106 (E_RNA) where: Base-Base interactions energy: -456.569 where: short stacking energy: -198.415 Base-Backbone interact. energy: 0.305 local terms energy: -229.450900 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 1.720 (S_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: 108 Temperature: 1.150000 Total energy: -627.832662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.728867 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.297 local terms energy: -214.544995 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -628.319881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.319881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.868770 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -192.779 Base-Backbone interact. energy: -1.146 local terms energy: -202.033462 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -619.921848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.921848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.495309 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -177.415 Base-Backbone interact. energy: -1.991 local terms energy: -201.853848 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 1.573 (S_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: 108 Temperature: 1.300000 Total energy: -602.886035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144615 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -192.527 Base-Backbone interact. energy: 1.112 local terms energy: -191.063154 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -581.031608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704373 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.607 local terms energy: -185.756462 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -804.915887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.915887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.582684 (E_RNA) where: Base-Base interactions energy: -558.299 where: short stacking energy: -228.459 Base-Backbone interact. energy: -0.577 local terms energy: -248.707010 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 2.667 (S_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: 109 Temperature: 0.950000 Total energy: -812.595515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.595515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.375181 (E_RNA) where: Base-Base interactions energy: -556.986 where: short stacking energy: -222.833 Base-Backbone interact. energy: -0.749 local terms energy: -256.640375 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 1.780 (S_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: 109 Temperature: 1.000000 Total energy: -776.213868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.213868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.310153 (E_RNA) where: Base-Base interactions energy: -545.025 where: short stacking energy: -222.799 Base-Backbone interact. energy: -0.244 local terms energy: -232.041439 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -748.979233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.979233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.659598 (E_RNA) where: Base-Base interactions energy: -517.254 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.614 local terms energy: -231.791814 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -685.673420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.673420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.347221 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -196.639 Base-Backbone interact. energy: -0.968 local terms energy: -240.112544 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -649.951840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.951840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.443322 (E_RNA) where: Base-Base interactions energy: -462.480 where: short stacking energy: -186.771 Base-Backbone interact. energy: -1.248 local terms energy: -187.714861 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -612.429609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.429609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511980 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -181.784 Base-Backbone interact. energy: -0.508 local terms energy: -200.161397 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. 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: -602.576485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.976208 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.214 local terms energy: -208.168533 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 2.400 (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: 109 Temperature: 1.300000 Total energy: -590.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300545 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.476 local terms energy: -183.750151 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -565.184376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219131 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -162.598 Base-Backbone interact. energy: 0.161 local terms energy: -171.763885 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -809.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.779548 (E_RNA) where: Base-Base interactions energy: -557.251 where: short stacking energy: -229.407 Base-Backbone interact. energy: -0.631 local terms energy: -253.896725 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -74.883 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -795.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.398537 (E_RNA) where: Base-Base interactions energy: -550.711 where: short stacking energy: -232.270 Base-Backbone interact. energy: -1.293 local terms energy: -245.393859 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -794.150942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.494859 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -243.187 Base-Backbone interact. energy: -0.391 local terms energy: -249.670535 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -749.026289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.026289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.913374 (E_RNA) where: Base-Base interactions energy: -510.420 where: short stacking energy: -209.366 Base-Backbone interact. energy: -2.086 local terms energy: -238.406599 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -682.860579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.860579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.130499 (E_RNA) where: Base-Base interactions energy: -449.270 where: short stacking energy: -207.478 Base-Backbone interact. energy: -0.224 local terms energy: -234.636000 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -635.273574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.273574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.990498 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -190.978 Base-Backbone interact. energy: 1.366 local terms energy: -216.350182 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -612.382614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.382614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.118417 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -182.412 Base-Backbone interact. energy: -0.794 local terms energy: -199.867122 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -576.690098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635168 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.419 local terms energy: -189.014524 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -582.012314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796755 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -164.343 Base-Backbone interact. energy: 0.504 local terms energy: -204.353029 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -568.990274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540136 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -160.820 Base-Backbone interact. energy: -1.299 local terms energy: -204.967457 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -814.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.909563 (E_RNA) where: Base-Base interactions energy: -545.243 where: short stacking energy: -230.346 Base-Backbone interact. energy: -0.639 local terms energy: -269.026747 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -796.788308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.788308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.647805 (E_RNA) where: Base-Base interactions energy: -547.714 where: short stacking energy: -223.246 Base-Backbone interact. energy: -0.494 local terms energy: -249.439845 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -70.520 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -783.869539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.869539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.483014 (E_RNA) where: Base-Base interactions energy: -533.360 where: short stacking energy: -213.000 Base-Backbone interact. energy: -0.525 local terms energy: -250.597960 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -68.025 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -742.204971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.204971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.293076 (E_RNA) where: Base-Base interactions energy: -513.532 where: short stacking energy: -210.519 Base-Backbone interact. energy: -2.222 local terms energy: -227.538765 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -689.132393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.132393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.566936 (E_RNA) where: Base-Base interactions energy: -462.450 where: short stacking energy: -201.752 Base-Backbone interact. energy: -1.396 local terms energy: -226.721227 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -635.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.880727 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.943 local terms energy: -202.620954 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -630.125727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.125727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.430826 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -178.335 Base-Backbone interact. energy: -0.417 local terms energy: -206.587795 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -604.879351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172860 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.121 local terms energy: -195.973584 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -599.452688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000874 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -171.712 Base-Backbone interact. energy: 0.079 local terms energy: -192.052957 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -583.511609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999160 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -171.629 Base-Backbone interact. energy: 1.462 local terms energy: -187.026491 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -819.424260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.855901 (E_RNA) where: Base-Base interactions energy: -557.551 where: short stacking energy: -237.179 Base-Backbone interact. energy: -2.274 local terms energy: -260.031310 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -781.294452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.294452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.079796 (E_RNA) where: Base-Base interactions energy: -533.954 where: short stacking energy: -223.622 Base-Backbone interact. energy: -0.484 local terms energy: -247.641183 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -767.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.789975 (E_RNA) where: Base-Base interactions energy: -518.912 where: short stacking energy: -214.922 Base-Backbone interact. energy: -1.191 local terms energy: -248.686401 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: 1.725 (S_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: 112 Temperature: 1.050000 Total energy: -743.046594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.046594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.382742 (E_RNA) where: Base-Base interactions energy: -508.929 where: short stacking energy: -215.816 Base-Backbone interact. energy: -0.286 local terms energy: -234.168272 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -686.533785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.533785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.228171 (E_RNA) where: Base-Base interactions energy: -463.541 where: short stacking energy: -202.754 Base-Backbone interact. energy: -0.401 local terms energy: -224.286039 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -655.814761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.814761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.481500 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -205.874 Base-Backbone interact. energy: -0.501 local terms energy: -232.094539 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 1.667 (S_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: 112 Temperature: 1.200000 Total energy: -627.818523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.818523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.546759 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -167.971 Base-Backbone interact. energy: 1.980 local terms energy: -212.692310 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -607.265465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585873 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.076 local terms energy: -192.152962 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. 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: -592.468512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454271 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -159.774 Base-Backbone interact. energy: -1.376 local terms energy: -201.217671 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -571.041422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489307 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.316 local terms energy: -196.048878 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -814.170256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.170256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.113196 (E_RNA) where: Base-Base interactions energy: -560.085 where: short stacking energy: -252.821 Base-Backbone interact. energy: -2.079 local terms energy: -252.949964 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -788.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.030975 (E_RNA) where: Base-Base interactions energy: -532.309 where: short stacking energy: -231.761 Base-Backbone interact. energy: -0.481 local terms energy: -257.240458 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -784.727247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.727247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.524577 (E_RNA) where: Base-Base interactions energy: -540.634 where: short stacking energy: -216.587 Base-Backbone interact. energy: -0.872 local terms energy: -247.018062 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -71.477 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -762.504715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.504715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.058209 (E_RNA) where: Base-Base interactions energy: -514.965 where: short stacking energy: -203.444 Base-Backbone interact. energy: 0.017 local terms energy: -248.109901 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -684.745765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.745765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.655664 (E_RNA) where: Base-Base interactions energy: -461.964 where: short stacking energy: -192.307 Base-Backbone interact. energy: -1.106 local terms energy: -222.586013 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -658.500963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.500963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.665324 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -190.566 Base-Backbone interact. energy: -0.460 local terms energy: -219.204183 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -612.752476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280163 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -179.101 Base-Backbone interact. energy: 0.164 local terms energy: -192.193870 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. 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: -593.635046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050838 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -174.466 Base-Backbone interact. energy: -1.925 local terms energy: -184.467131 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -587.530917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278101 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -179.857 Base-Backbone interact. energy: -0.736 local terms energy: -194.631711 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -593.045567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.066275 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.039 local terms energy: -213.549584 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -810.718920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.718920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.783224 (E_RNA) where: Base-Base interactions energy: -555.453 where: short stacking energy: -231.772 Base-Backbone interact. energy: -1.985 local terms energy: -254.345298 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -78.136 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -795.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.810428 (E_RNA) where: Base-Base interactions energy: -538.538 where: short stacking energy: -237.393 Base-Backbone interact. energy: 0.959 local terms energy: -259.231564 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -785.401191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.401191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.317967 (E_RNA) where: Base-Base interactions energy: -532.562 where: short stacking energy: -220.231 Base-Backbone interact. energy: -1.128 local terms energy: -253.628716 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 1.917 (S_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: -757.942114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.942114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.081709 (E_RNA) where: Base-Base interactions energy: -513.322 where: short stacking energy: -227.858 Base-Backbone interact. energy: -0.813 local terms energy: -245.946772 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -669.775907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.775907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.188826 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -182.425 Base-Backbone interact. energy: 0.690 local terms energy: -240.599729 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -660.302406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.302406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.083768 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -193.573 Base-Backbone interact. energy: 1.014 local terms energy: -227.509661 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -632.489495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.489495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333043 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -202.006 Base-Backbone interact. energy: 0.921 local terms energy: -212.463492 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -609.762570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.762570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106712 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.445 local terms energy: -198.582056 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -615.799987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.799987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.843327 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -178.484 Base-Backbone interact. energy: -1.298 local terms energy: -206.016320 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -600.730776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081911 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -162.008 Base-Backbone interact. energy: 1.009 local terms energy: -204.535513 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -799.661287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.661287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.790429 (E_RNA) where: Base-Base interactions energy: -559.347 where: short stacking energy: -242.335 Base-Backbone interact. energy: -1.467 local terms energy: -240.976304 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -789.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.775844 (E_RNA) where: Base-Base interactions energy: -519.733 where: short stacking energy: -216.478 Base-Backbone interact. energy: 0.427 local terms energy: -271.470056 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 1.397 (S_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: 115 Temperature: 1.000000 Total energy: -787.003115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.003115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.321926 (E_RNA) where: Base-Base interactions energy: -560.352 where: short stacking energy: -230.987 Base-Backbone interact. energy: -0.461 local terms energy: -226.509166 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -70.067 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -751.936871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.936871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.411192 (E_RNA) where: Base-Base interactions energy: -513.778 where: short stacking energy: -224.459 Base-Backbone interact. energy: -0.124 local terms energy: -238.508921 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -694.954732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.954732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.802499 (E_RNA) where: Base-Base interactions energy: -461.536 where: short stacking energy: -200.037 Base-Backbone interact. energy: 0.262 local terms energy: -236.528181 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -658.017070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.017070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.040529 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -194.209 Base-Backbone interact. energy: -0.644 local terms energy: -216.274749 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -616.147768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.147768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.753464 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.122 local terms energy: -213.022313 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -594.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166225 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -178.143 Base-Backbone interact. energy: 0.288 local terms energy: -193.756328 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -605.400422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.049706 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.917 local terms energy: -210.993143 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -578.565734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780366 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.978 local terms energy: -196.909026 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -806.001953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.001953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.486081 (E_RNA) where: Base-Base interactions energy: -555.322 where: short stacking energy: -242.024 Base-Backbone interact. energy: -1.056 local terms energy: -250.108222 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -787.641725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.641725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.533026 (E_RNA) where: Base-Base interactions energy: -534.148 where: short stacking energy: -232.094 Base-Backbone interact. energy: -0.149 local terms energy: -254.235384 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -789.352943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.352943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.500252 (E_RNA) where: Base-Base interactions energy: -549.728 where: short stacking energy: -223.597 Base-Backbone interact. energy: -0.443 local terms energy: -240.329155 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -761.500105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.500105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.117932 (E_RNA) where: Base-Base interactions energy: -516.463 where: short stacking energy: -224.391 Base-Backbone interact. energy: -0.451 local terms energy: -246.204142 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -686.039378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.039378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.583590 (E_RNA) where: Base-Base interactions energy: -457.651 where: short stacking energy: -206.072 Base-Backbone interact. energy: -0.818 local terms energy: -229.114550 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -688.408767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.408767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.120243 (E_RNA) where: Base-Base interactions energy: -457.469 where: short stacking energy: -213.357 Base-Backbone interact. energy: 0.706 local terms energy: -232.357172 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -617.582060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.582060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.796864 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -183.096 Base-Backbone interact. energy: 0.463 local terms energy: -219.712806 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -595.602846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292147 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.230 local terms energy: -176.891617 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -587.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957533 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -175.144 Base-Backbone interact. energy: 0.682 local terms energy: -189.324907 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -580.465234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.020348 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -168.113 Base-Backbone interact. energy: 1.239 local terms energy: -187.504196 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -826.138198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.138198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.401905 (E_RNA) where: Base-Base interactions energy: -572.349 where: short stacking energy: -248.994 Base-Backbone interact. energy: 0.745 local terms energy: -255.798576 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 1.264 (S_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: -792.560632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.560632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.131444 (E_RNA) where: Base-Base interactions energy: -542.389 where: short stacking energy: -231.722 Base-Backbone interact. energy: -0.787 local terms energy: -249.955565 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -798.648225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.648225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.790220 (E_RNA) where: Base-Base interactions energy: -546.983 where: short stacking energy: -226.498 Base-Backbone interact. energy: -0.454 local terms energy: -252.353709 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -757.116104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.461252 (E_RNA) where: Base-Base interactions energy: -519.129 where: short stacking energy: -223.190 Base-Backbone interact. energy: -0.767 local terms energy: -239.565226 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -660.223812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.223812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.325518 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -189.837 Base-Backbone interact. energy: -0.927 local terms energy: -217.014992 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -656.126752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.326635 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -195.969 Base-Backbone interact. energy: -0.599 local terms energy: -223.205314 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -633.452008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.452008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.402418 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -188.555 Base-Backbone interact. energy: -0.826 local terms energy: -207.232628 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -624.327782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.327782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.129523 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -180.698 Base-Backbone interact. energy: -1.357 local terms energy: -212.584377 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -611.020296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274656 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -180.071 Base-Backbone interact. energy: -1.110 local terms energy: -193.244461 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -577.008467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419549 (E_RNA) where: Base-Base interactions energy: -378.562 where: short stacking energy: -145.606 Base-Backbone interact. energy: 0.374 local terms energy: -200.231291 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -831.361050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.361050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.693540 (E_RNA) where: Base-Base interactions energy: -577.825 where: short stacking energy: -254.184 Base-Backbone interact. energy: -0.735 local terms energy: -253.134115 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -800.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.332049 (E_RNA) where: Base-Base interactions energy: -542.892 where: short stacking energy: -226.414 Base-Backbone interact. energy: -0.060 local terms energy: -259.380064 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -765.315322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.315322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.255360 (E_RNA) where: Base-Base interactions energy: -526.262 where: short stacking energy: -238.738 Base-Backbone interact. energy: -0.193 local terms energy: -240.799600 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -739.803606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.803606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.427228 (E_RNA) where: Base-Base interactions energy: -520.542 where: short stacking energy: -218.495 Base-Backbone interact. energy: 0.301 local terms energy: -221.185891 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -671.865495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.865495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.875787 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -183.703 Base-Backbone interact. energy: -0.226 local terms energy: -230.872689 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 1.010 (S_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: 118 Temperature: 1.150000 Total energy: -666.265172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.265172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.366671 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -185.621 Base-Backbone interact. energy: 0.617 local terms energy: -226.214707 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -637.229329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652448 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -189.043 Base-Backbone interact. energy: 1.087 local terms energy: -197.043516 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -609.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003279 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.453 local terms energy: -199.198620 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. 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: -599.285410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458962 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -177.310 Base-Backbone interact. energy: -0.444 local terms energy: -185.579583 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -576.083280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008394 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.854 local terms energy: -186.528179 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -832.494348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.494348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.756693 (E_RNA) where: Base-Base interactions energy: -572.543 where: short stacking energy: -251.298 Base-Backbone interact. energy: -1.768 local terms energy: -258.444945 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -811.341475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.341475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.291903 (E_RNA) where: Base-Base interactions energy: -560.524 where: short stacking energy: -240.445 Base-Backbone interact. energy: 0.543 local terms energy: -252.311054 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -767.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.818038 (E_RNA) where: Base-Base interactions energy: -514.554 where: short stacking energy: -221.784 Base-Backbone interact. energy: -2.157 local terms energy: -252.106532 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -685.525102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.525102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.766755 (E_RNA) where: Base-Base interactions energy: -466.747 where: short stacking energy: -201.818 Base-Backbone interact. energy: -1.298 local terms energy: -218.721626 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -699.760941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.185907 (E_RNA) where: Base-Base interactions energy: -467.743 where: short stacking energy: -182.614 Base-Backbone interact. energy: 0.138 local terms energy: -232.580717 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -646.173280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.173280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.014943 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -173.713 Base-Backbone interact. energy: -1.356 local terms energy: -227.864955 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -629.502902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.502902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.750942 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -196.203 Base-Backbone interact. energy: -1.092 local terms energy: -204.089852 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -608.683349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.617422 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -190.403 Base-Backbone interact. energy: -2.122 local terms energy: -193.330741 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -593.158638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305108 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.827 local terms energy: -190.555282 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -576.828457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105985 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.395 local terms energy: -192.695567 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -831.197735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.197735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.010766 (E_RNA) where: Base-Base interactions energy: -570.626 where: short stacking energy: -248.924 Base-Backbone interact. energy: -0.634 local terms energy: -260.750616 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -814.036671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.036671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.267436 (E_RNA) where: Base-Base interactions energy: -551.427 where: short stacking energy: -231.557 Base-Backbone interact. energy: -0.312 local terms energy: -262.527624 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -770.517666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.318957 (E_RNA) where: Base-Base interactions energy: -520.477 where: short stacking energy: -214.320 Base-Backbone interact. energy: -1.031 local terms energy: -249.810438 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -688.299828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.299828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.012316 (E_RNA) where: Base-Base interactions energy: -456.672 where: short stacking energy: -196.991 Base-Backbone interact. energy: 0.933 local terms energy: -234.273995 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. 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: -676.182762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.182762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.720631 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -196.042 Base-Backbone interact. energy: -0.835 local terms energy: -226.487843 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -661.827113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.827113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.368758 (E_RNA) where: Base-Base interactions energy: -452.703 where: short stacking energy: -189.458 Base-Backbone interact. energy: -0.810 local terms energy: -210.855508 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -626.815607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.815607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.921608 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -172.783 Base-Backbone interact. energy: -2.562 local terms energy: -197.522699 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -607.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073248 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.324 local terms energy: -201.683714 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -607.428097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307881 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -175.341 Base-Backbone interact. energy: -1.344 local terms energy: -195.270784 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -582.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345047 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -159.263 Base-Backbone interact. energy: 0.622 local terms energy: -203.640150 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -826.761585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.761585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.479402 (E_RNA) where: Base-Base interactions energy: -579.263 where: short stacking energy: -242.912 Base-Backbone interact. energy: -1.209 local terms energy: -248.007563 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -811.946628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.946628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.047577 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -238.736 Base-Backbone interact. energy: -0.105 local terms energy: -265.351325 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -75.932 Dist. restrs. and SS energy: 2.101 (S_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: 121 Temperature: 1.000000 Total energy: -780.806110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.806110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.710418 (E_RNA) where: Base-Base interactions energy: -549.083 where: short stacking energy: -236.733 Base-Backbone interact. energy: -1.199 local terms energy: -231.428901 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -695.775588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.775588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.592459 (E_RNA) where: Base-Base interactions energy: -465.285 where: short stacking energy: -197.802 Base-Backbone interact. energy: -1.659 local terms energy: -229.648408 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -685.271663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.271663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.323436 (E_RNA) where: Base-Base interactions energy: -459.628 where: short stacking energy: -193.819 Base-Backbone interact. energy: 0.663 local terms energy: -228.358339 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -671.533645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.533645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.698744 (E_RNA) where: Base-Base interactions energy: -464.620 where: short stacking energy: -209.811 Base-Backbone interact. energy: 2.711 local terms energy: -211.789725 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 2.165 (S_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: 121 Temperature: 1.200000 Total energy: -634.553591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.553591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.820143 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.120 local terms energy: -218.848949 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -622.769012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.769012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.657203 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -192.973 Base-Backbone interact. energy: -0.117 local terms energy: -203.175686 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -598.071099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.071099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950824 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -181.486 Base-Backbone interact. energy: -0.637 local terms energy: -201.900240 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -572.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.814290 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -172.607 Base-Backbone interact. energy: -1.327 local terms energy: -181.940343 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -839.032039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.032039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.449050 (E_RNA) where: Base-Base interactions energy: -557.462 where: short stacking energy: -241.405 Base-Backbone interact. energy: -0.169 local terms energy: -282.818581 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -799.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.627291 (E_RNA) where: Base-Base interactions energy: -554.144 where: short stacking energy: -228.178 Base-Backbone interact. energy: -1.231 local terms energy: -245.252306 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -769.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.817794 (E_RNA) where: Base-Base interactions energy: -532.511 where: short stacking energy: -234.312 Base-Backbone interact. energy: -0.093 local terms energy: -238.213747 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -690.333751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.160931 (E_RNA) where: Base-Base interactions energy: -464.917 where: short stacking energy: -201.527 Base-Backbone interact. energy: -0.274 local terms energy: -226.969895 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -68.290 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -701.412474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.412474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.257164 (E_RNA) where: Base-Base interactions energy: -478.094 where: short stacking energy: -195.078 Base-Backbone interact. energy: -1.260 local terms energy: -222.903159 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -663.158118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.158118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.992165 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -193.449 Base-Backbone interact. energy: -0.590 local terms energy: -219.438642 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -615.094441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.094441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.994199 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.703 local terms energy: -194.619790 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -597.130389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892995 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.151 local terms energy: -197.082594 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -566.049722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547361 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.962 local terms energy: -184.543501 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -586.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685236 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -187.718 Base-Backbone interact. energy: -1.199 local terms energy: -201.055992 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -816.007850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.007850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.846181 (E_RNA) where: Base-Base interactions energy: -558.511 where: short stacking energy: -236.903 Base-Backbone interact. energy: -0.669 local terms energy: -258.666137 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: 1.838 (S_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: 123 Temperature: 0.950000 Total energy: -802.980334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.174554 (E_RNA) where: Base-Base interactions energy: -560.196 where: short stacking energy: -234.322 Base-Backbone interact. energy: -0.768 local terms energy: -243.210865 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: 1.194 (S_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: 123 Temperature: 1.000000 Total energy: -764.222493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.222493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.511954 (E_RNA) where: Base-Base interactions energy: -519.844 where: short stacking energy: -231.482 Base-Backbone interact. energy: -0.838 local terms energy: -244.829674 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -735.385350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.385350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.281722 (E_RNA) where: Base-Base interactions energy: -509.083 where: short stacking energy: -199.120 Base-Backbone interact. energy: -1.463 local terms energy: -225.735593 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -667.350589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.350589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.335639 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -207.554 Base-Backbone interact. energy: -1.325 local terms energy: -227.921531 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -666.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.693320 (E_RNA) where: Base-Base interactions energy: -453.412 where: short stacking energy: -192.020 Base-Backbone interact. energy: -0.449 local terms energy: -212.832559 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -635.751397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.751397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.724196 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -185.477 Base-Backbone interact. energy: -2.192 local terms energy: -195.611037 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -608.523284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579763 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -168.149 Base-Backbone interact. energy: 0.194 local terms energy: -203.729924 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -589.358084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927574 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.566 local terms energy: -195.800166 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. 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: -558.062555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782650 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.919 local terms energy: -182.927261 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -835.749996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.749996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.346499 (E_RNA) where: Base-Base interactions energy: -581.021 where: short stacking energy: -237.492 Base-Backbone interact. energy: -0.523 local terms energy: -256.802219 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -82.716 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -798.629368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.629368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.517023 (E_RNA) where: Base-Base interactions energy: -542.656 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.116 local terms energy: -257.745893 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -761.984796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.984796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.453036 (E_RNA) where: Base-Base interactions energy: -515.907 where: short stacking energy: -210.859 Base-Backbone interact. energy: -1.744 local terms energy: -244.801770 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -67.584 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -751.790735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.790735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.079617 (E_RNA) where: Base-Base interactions energy: -519.828 where: short stacking energy: -207.912 Base-Backbone interact. energy: -1.075 local terms energy: -232.176310 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -700.510951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.510951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.532845 (E_RNA) where: Base-Base interactions energy: -473.702 where: short stacking energy: -204.632 Base-Backbone interact. energy: 1.501 local terms energy: -229.331223 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -646.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.609869 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -187.984 Base-Backbone interact. energy: -0.200 local terms energy: -233.708676 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 1.990 (S_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: 124 Temperature: 1.200000 Total energy: -628.263839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.263839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.398979 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -179.629 Base-Backbone interact. energy: 2.155 local terms energy: -204.905835 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -614.221395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244388 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.603 local terms energy: -192.537565 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -591.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027410 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.522 local terms energy: -196.834707 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -582.170245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329275 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -162.934 Base-Backbone interact. energy: -1.759 local terms energy: -190.465956 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -818.294572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.294572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.065479 (E_RNA) where: Base-Base interactions energy: -565.186 where: short stacking energy: -246.858 Base-Backbone interact. energy: -0.367 local terms energy: -255.512379 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -74.753 Dist. restrs. and SS energy: 2.771 (S_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: 125 Temperature: 0.950000 Total energy: -788.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.936225 (E_RNA) where: Base-Base interactions energy: -532.026 where: short stacking energy: -217.417 Base-Backbone interact. energy: 0.725 local terms energy: -257.634589 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -772.087499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.087499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.480818 (E_RNA) where: Base-Base interactions energy: -521.141 where: short stacking energy: -233.907 Base-Backbone interact. energy: 0.050 local terms energy: -252.389470 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -762.604129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.604129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.242870 (E_RNA) where: Base-Base interactions energy: -520.673 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.210 local terms energy: -242.359993 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -69.283 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -679.899608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.899608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.091894 (E_RNA) where: Base-Base interactions energy: -459.908 where: short stacking energy: -211.091 Base-Backbone interact. energy: -0.102 local terms energy: -221.081999 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -620.012625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.012625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.809308 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.158 local terms energy: -212.146140 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -647.296289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.296289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.990579 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.790 local terms energy: -206.667151 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -606.455793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.607098 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -172.561 Base-Backbone interact. energy: 3.229 local terms energy: -207.922389 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -589.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050423 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -156.483 Base-Backbone interact. energy: -1.302 local terms energy: -191.438088 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -576.091442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180832 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.606 local terms energy: -182.503990 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -808.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.369398 (E_RNA) where: Base-Base interactions energy: -554.395 where: short stacking energy: -233.537 Base-Backbone interact. energy: 0.574 local terms energy: -256.548941 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -824.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.297859 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -247.683 Base-Backbone interact. energy: -1.476 local terms energy: -264.133040 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 1.614 (S_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: 126 Temperature: 1.000000 Total energy: -771.372637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.372637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.243288 (E_RNA) where: Base-Base interactions energy: -527.804 where: short stacking energy: -226.918 Base-Backbone interact. energy: -1.176 local terms energy: -244.262943 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -757.050094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.050094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.135212 (E_RNA) where: Base-Base interactions energy: -522.251 where: short stacking energy: -226.899 Base-Backbone interact. energy: -1.376 local terms energy: -234.508630 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -69.740 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -671.696066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.696066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.353864 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.274 local terms energy: -222.197289 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -637.329438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.329438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.827967 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -179.038 Base-Backbone interact. energy: -1.417 local terms energy: -199.803695 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 2.499 (S_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: 126 Temperature: 1.200000 Total energy: -629.503837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.503837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.312503 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -171.869 Base-Backbone interact. energy: -1.796 local terms energy: -206.881404 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -620.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.751288 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -198.243 Base-Backbone interact. energy: 0.711 local terms energy: -184.865785 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -590.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226074 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -163.125 Base-Backbone interact. energy: -1.145 local terms energy: -211.939263 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -569.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924197 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.132 local terms energy: -181.181320 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -820.763403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.763403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.423941 (E_RNA) where: Base-Base interactions energy: -554.018 where: short stacking energy: -243.218 Base-Backbone interact. energy: -0.046 local terms energy: -267.359257 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -812.953103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.953103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.116198 (E_RNA) where: Base-Base interactions energy: -553.200 where: short stacking energy: -225.844 Base-Backbone interact. energy: -0.587 local terms energy: -260.329658 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -786.797046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.797046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.741477 (E_RNA) where: Base-Base interactions energy: -541.219 where: short stacking energy: -232.028 Base-Backbone interact. energy: -0.426 local terms energy: -246.096507 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -756.865501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.865501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.503666 (E_RNA) where: Base-Base interactions energy: -516.042 where: short stacking energy: -222.791 Base-Backbone interact. energy: -1.923 local terms energy: -239.538557 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -690.363719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.363719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.299050 (E_RNA) where: Base-Base interactions energy: -457.871 where: short stacking energy: -205.235 Base-Backbone interact. energy: 3.260 local terms energy: -236.688227 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -641.005703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.005703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.018541 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -193.188 Base-Backbone interact. energy: -1.662 local terms energy: -209.508254 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 2.013 (S_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: 127 Temperature: 1.200000 Total energy: -629.102783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.102783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.597749 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -176.264 Base-Backbone interact. energy: -1.166 local terms energy: -213.289998 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -653.370747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.370747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.661419 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -195.992 Base-Backbone interact. energy: -1.039 local terms energy: -217.787599 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -593.240072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.497755 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -166.529 Base-Backbone interact. energy: -1.515 local terms energy: -203.013287 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -579.250136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874866 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.633 local terms energy: -201.620366 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -827.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.146566 (E_RNA) where: Base-Base interactions energy: -567.492 where: short stacking energy: -247.145 Base-Backbone interact. energy: -1.970 local terms energy: -261.684521 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -790.890955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.890955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.839689 (E_RNA) where: Base-Base interactions energy: -540.624 where: short stacking energy: -234.686 Base-Backbone interact. energy: -1.487 local terms energy: -249.728500 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -74.348 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -804.235164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.235164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.601689 (E_RNA) where: Base-Base interactions energy: -559.847 where: short stacking energy: -247.179 Base-Backbone interact. energy: -2.473 local terms energy: -243.282289 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -734.843429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.843429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.664439 (E_RNA) where: Base-Base interactions energy: -509.391 where: short stacking energy: -204.302 Base-Backbone interact. energy: -1.709 local terms energy: -224.564348 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -684.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.679285 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -186.960 Base-Backbone interact. energy: 5.033 local terms energy: -223.044300 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -657.005063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.005063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.628273 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -203.681 Base-Backbone interact. energy: -1.357 local terms energy: -226.676269 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -637.891706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.891706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.426665 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -181.895 Base-Backbone interact. energy: -0.904 local terms energy: -210.455546 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -636.638736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.638736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.113749 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -191.723 Base-Backbone interact. energy: 0.004 local terms energy: -213.482079 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -588.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.590515 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.007 local terms energy: -188.784357 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -570.371714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340717 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.157 local terms energy: -185.440156 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -816.881870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.881870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.385430 (E_RNA) where: Base-Base interactions energy: -557.293 where: short stacking energy: -237.547 Base-Backbone interact. energy: 0.785 local terms energy: -260.878083 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -796.214578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.214578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.365611 (E_RNA) where: Base-Base interactions energy: -563.201 where: short stacking energy: -246.446 Base-Backbone interact. energy: -0.742 local terms energy: -233.423287 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -777.895154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.895154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.925437 (E_RNA) where: Base-Base interactions energy: -529.262 where: short stacking energy: -215.821 Base-Backbone interact. energy: -0.646 local terms energy: -249.017603 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -740.174867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.174867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.540686 (E_RNA) where: Base-Base interactions energy: -506.026 where: short stacking energy: -208.575 Base-Backbone interact. energy: -2.581 local terms energy: -233.934586 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -680.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.669610 (E_RNA) where: Base-Base interactions energy: -465.980 where: short stacking energy: -197.668 Base-Backbone interact. energy: -0.709 local terms energy: -214.980223 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -658.957322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.957322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.757348 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -207.994 Base-Backbone interact. energy: -0.390 local terms energy: -226.503509 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 1.800 (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: 129 Temperature: 1.200000 Total energy: -633.221249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.221249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.986365 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.968 local terms energy: -214.666686 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -609.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087022 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.704 local terms energy: -205.763827 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -618.153450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.153450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.261886 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -181.061 Base-Backbone interact. energy: -1.514 local terms energy: -219.097456 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -562.236527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490746 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.438 local terms energy: -194.268288 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -821.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.630123 (E_RNA) where: Base-Base interactions energy: -562.146 where: short stacking energy: -251.704 Base-Backbone interact. energy: -0.336 local terms energy: -261.148688 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -799.957328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.957328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.018911 (E_RNA) where: Base-Base interactions energy: -547.927 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.561 local terms energy: -252.530164 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -788.069811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.069811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.678516 (E_RNA) where: Base-Base interactions energy: -543.430 where: short stacking energy: -224.559 Base-Backbone interact. energy: -1.290 local terms energy: -243.957950 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -742.174546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.174546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.166751 (E_RNA) where: Base-Base interactions energy: -509.255 where: short stacking energy: -208.509 Base-Backbone interact. energy: -0.252 local terms energy: -234.659373 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 1.992 (S_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: 130 Temperature: 1.100000 Total energy: -675.619016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.619016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.645794 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -195.649 Base-Backbone interact. energy: 2.058 local terms energy: -244.518462 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -644.519462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.519462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.365084 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -194.207 Base-Backbone interact. energy: -0.065 local terms energy: -208.083828 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -622.138972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.138972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.455022 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -172.009 Base-Backbone interact. energy: 0.085 local terms energy: -204.387754 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -601.646132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.646132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962897 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -180.544 Base-Backbone interact. energy: -0.106 local terms energy: -193.828293 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -599.887700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431868 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.998 local terms energy: -192.710692 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -582.915306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391914 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.680 local terms energy: -176.692593 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -826.528865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.528865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.304642 (E_RNA) where: Base-Base interactions energy: -567.492 where: short stacking energy: -239.062 Base-Backbone interact. energy: 0.863 local terms energy: -261.676231 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -794.506610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.506610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.403729 (E_RNA) where: Base-Base interactions energy: -536.842 where: short stacking energy: -214.634 Base-Backbone interact. energy: -0.248 local terms energy: -260.312781 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: 2.897 (S_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: 131 Temperature: 1.000000 Total energy: -782.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.115000 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -231.222 Base-Backbone interact. energy: -0.437 local terms energy: -246.708713 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -687.638118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.638118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.271365 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.719 local terms energy: -234.952399 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -667.028645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.028645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.738639 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -196.499 Base-Backbone interact. energy: -0.410 local terms energy: -231.935616 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -630.294499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.294499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.203441 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -183.090 Base-Backbone interact. energy: -1.668 local terms energy: -228.815892 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -655.179051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.179051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.516427 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -192.358 Base-Backbone interact. energy: 1.123 local terms energy: -220.311396 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 2.337 (S_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: 131 Temperature: 1.250000 Total energy: -630.494968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.494968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.270949 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -203.828 Base-Backbone interact. energy: -0.370 local terms energy: -193.163349 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -580.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230949 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.391 local terms energy: -188.294498 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -594.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778530 (E_RNA) where: Base-Base interactions energy: -384.485 where: short stacking energy: -165.317 Base-Backbone interact. energy: 1.657 local terms energy: -214.950593 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -814.172719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.172719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.050612 (E_RNA) where: Base-Base interactions energy: -550.621 where: short stacking energy: -233.536 Base-Backbone interact. energy: -0.506 local terms energy: -265.923165 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -77.809 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -798.114230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.114230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.045190 (E_RNA) where: Base-Base interactions energy: -549.584 where: short stacking energy: -231.604 Base-Backbone interact. energy: -0.419 local terms energy: -250.041993 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 1.931 (S_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: 132 Temperature: 1.000000 Total energy: -799.402866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.402866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.500975 (E_RNA) where: Base-Base interactions energy: -554.236 where: short stacking energy: -237.824 Base-Backbone interact. energy: 1.491 local terms energy: -247.755428 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -709.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.200479 (E_RNA) where: Base-Base interactions energy: -479.204 where: short stacking energy: -205.217 Base-Backbone interact. energy: 0.835 local terms energy: -232.831192 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 1.845 (S_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: 132 Temperature: 1.100000 Total energy: -650.381566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.381566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.977751 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -188.282 Base-Backbone interact. energy: -0.631 local terms energy: -232.796939 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -626.765472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.477250 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -183.025 Base-Backbone interact. energy: 5.621 local terms energy: -205.151091 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 1.712 (S_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: 132 Temperature: 1.200000 Total energy: -620.170115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.170115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.346950 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -162.892 Base-Backbone interact. energy: 0.567 local terms energy: -213.892300 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -615.460072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.460072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.720708 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -176.795 Base-Backbone interact. energy: -0.183 local terms energy: -202.690473 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -599.788964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.788964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689520 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -176.878 Base-Backbone interact. energy: -1.104 local terms energy: -198.516912 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -571.660764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750266 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.962 local terms energy: -172.201185 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -831.013352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.013352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.410338 (E_RNA) where: Base-Base interactions energy: -560.824 where: short stacking energy: -240.710 Base-Backbone interact. energy: -1.376 local terms energy: -270.210580 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: 1.397 (S_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: 133 Temperature: 0.950000 Total energy: -820.293698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.293698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.434276 (E_RNA) where: Base-Base interactions energy: -556.297 where: short stacking energy: -246.064 Base-Backbone interact. energy: -0.827 local terms energy: -265.311121 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -781.459128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.459128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.441209 (E_RNA) where: Base-Base interactions energy: -531.657 where: short stacking energy: -225.728 Base-Backbone interact. energy: -0.826 local terms energy: -249.958025 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -714.324721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.324721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.996387 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -200.893 Base-Backbone interact. energy: -2.531 local terms energy: -228.709089 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -706.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.042164 (E_RNA) where: Base-Base interactions energy: -474.622 where: short stacking energy: -197.270 Base-Backbone interact. energy: -2.519 local terms energy: -230.900848 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -622.597771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.597771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.044721 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -180.982 Base-Backbone interact. energy: 0.322 local terms energy: -211.884782 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -605.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196762 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -173.186 Base-Backbone interact. energy: 0.180 local terms energy: -190.036423 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -611.638663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807417 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -176.973 Base-Backbone interact. energy: 0.595 local terms energy: -203.951106 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -588.073612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422094 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -161.980 Base-Backbone interact. energy: -1.571 local terms energy: -213.519296 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -578.946416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969665 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.990 local terms energy: -187.004563 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -814.888394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.888394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.470617 (E_RNA) where: Base-Base interactions energy: -556.880 where: short stacking energy: -232.696 Base-Backbone interact. energy: -0.350 local terms energy: -258.240414 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -74.645 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -807.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.094367 (E_RNA) where: Base-Base interactions energy: -551.126 where: short stacking energy: -237.538 Base-Backbone interact. energy: 0.211 local terms energy: -258.179973 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -782.964532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.964532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.236445 (E_RNA) where: Base-Base interactions energy: -542.653 where: short stacking energy: -219.271 Base-Backbone interact. energy: -0.853 local terms energy: -241.730224 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -685.490538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.490538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.296314 (E_RNA) where: Base-Base interactions energy: -468.328 where: short stacking energy: -188.564 Base-Backbone interact. energy: -0.535 local terms energy: -219.433926 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -748.449567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.449567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.635883 (E_RNA) where: Base-Base interactions energy: -502.126 where: short stacking energy: -211.892 Base-Backbone interact. energy: -0.814 local terms energy: -245.695926 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -651.458425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.458425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611278 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -186.420 Base-Backbone interact. energy: -0.497 local terms energy: -218.848860 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -636.231353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.231353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.448451 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -177.745 Base-Backbone interact. energy: -0.010 local terms energy: -203.601237 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -590.708643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722454 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -168.115 Base-Backbone interact. energy: 0.192 local terms energy: -195.004691 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -609.280844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.280844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136020 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -180.523 Base-Backbone interact. energy: -0.240 local terms energy: -192.742605 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -593.812738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412882 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.252 local terms energy: -193.143964 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 2.600 (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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -824.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.061968 (E_RNA) where: Base-Base interactions energy: -554.449 where: short stacking energy: -242.165 Base-Backbone interact. energy: -0.844 local terms energy: -270.769765 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -80.737 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -808.387028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.906919 (E_RNA) where: Base-Base interactions energy: -549.952 where: short stacking energy: -241.379 Base-Backbone interact. energy: -1.819 local terms energy: -258.136402 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -777.533761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.533761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.016420 (E_RNA) where: Base-Base interactions energy: -521.260 where: short stacking energy: -221.373 Base-Backbone interact. energy: -0.324 local terms energy: -257.431951 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -745.176587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.176587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.585752 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -214.455 Base-Backbone interact. energy: 0.016 local terms energy: -238.248655 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -658.572370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.572370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.169822 (E_RNA) where: Base-Base interactions energy: -460.152 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.842 local terms energy: -199.175950 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -649.609825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.609825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.010593 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.993 local terms energy: -205.453224 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 2.401 (S_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: 135 Temperature: 1.200000 Total energy: -655.389805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.734590 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -187.730 Base-Backbone interact. energy: 1.809 local terms energy: -218.836651 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -605.680979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492968 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.427 local terms energy: -203.453888 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -602.708703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873867 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -176.654 Base-Backbone interact. energy: -2.659 local terms energy: -187.059903 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -583.152027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913322 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -176.683 Base-Backbone interact. energy: -0.274 local terms energy: -179.101911 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -819.658762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.658762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.819484 (E_RNA) where: Base-Base interactions energy: -563.754 where: short stacking energy: -233.860 Base-Backbone interact. energy: -1.527 local terms energy: -255.538484 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: 1.161 (S_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: 136 Temperature: 0.950000 Total energy: -822.682279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.682279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.706662 (E_RNA) where: Base-Base interactions energy: -574.647 where: short stacking energy: -252.703 Base-Backbone interact. energy: -0.152 local terms energy: -249.907102 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -782.559177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.457342 (E_RNA) where: Base-Base interactions energy: -546.256 where: short stacking energy: -230.803 Base-Backbone interact. energy: -1.187 local terms energy: -237.014305 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -760.219103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.219103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.553049 (E_RNA) where: Base-Base interactions energy: -506.179 where: short stacking energy: -209.949 Base-Backbone interact. energy: -1.497 local terms energy: -253.876984 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -688.924366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.924366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.134549 (E_RNA) where: Base-Base interactions energy: -461.930 where: short stacking energy: -205.148 Base-Backbone interact. energy: -1.232 local terms energy: -226.973361 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -634.899705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.899705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.134557 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -185.609 Base-Backbone interact. energy: -0.526 local terms energy: -220.197090 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -638.717030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.717030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.821828 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -194.428 Base-Backbone interact. energy: -0.186 local terms energy: -203.333982 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -606.766910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482891 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -172.389 Base-Backbone interact. energy: 1.021 local terms energy: -187.229643 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -595.408624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308933 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.983 local terms energy: -209.841480 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -598.325772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.325772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250641 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.208 local terms energy: -201.281999 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. 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: -814.881868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.380325 (E_RNA) where: Base-Base interactions energy: -555.116 where: short stacking energy: -233.533 Base-Backbone interact. energy: 0.094 local terms energy: -262.358296 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -816.021107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.021107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.576709 (E_RNA) where: Base-Base interactions energy: -567.562 where: short stacking energy: -234.557 Base-Backbone interact. energy: -1.183 local terms energy: -248.831312 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -792.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.704588 (E_RNA) where: Base-Base interactions energy: -537.566 where: short stacking energy: -234.685 Base-Backbone interact. energy: -0.283 local terms energy: -255.855933 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -765.807849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.548011 (E_RNA) where: Base-Base interactions energy: -528.805 where: short stacking energy: -226.188 Base-Backbone interact. energy: 1.276 local terms energy: -239.019090 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -673.661133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.661133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.495463 (E_RNA) where: Base-Base interactions energy: -455.714 where: short stacking energy: -199.329 Base-Backbone interact. energy: 1.996 local terms energy: -220.778162 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -661.164689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.164689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.910975 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -190.929 Base-Backbone interact. energy: -0.146 local terms energy: -227.820526 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -620.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.768539 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -184.388 Base-Backbone interact. energy: 1.902 local terms energy: -213.367697 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -612.419682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.419682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871859 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -179.235 Base-Backbone interact. energy: -1.194 local terms energy: -221.126317 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -570.755352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029108 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.651 local terms energy: -203.701566 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -600.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461818 (E_RNA) where: Base-Base interactions energy: -405.064 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.958 local terms energy: -196.439759 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -818.104608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.104608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.158558 (E_RNA) where: Base-Base interactions energy: -571.307 where: short stacking energy: -232.477 Base-Backbone interact. energy: -0.669 local terms energy: -247.182547 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: 1.054 (S_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: -798.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.202067 (E_RNA) where: Base-Base interactions energy: -555.813 where: short stacking energy: -231.886 Base-Backbone interact. energy: -0.982 local terms energy: -242.407779 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -772.735949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.735949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.587005 (E_RNA) where: Base-Base interactions energy: -535.190 where: short stacking energy: -229.836 Base-Backbone interact. energy: 1.479 local terms energy: -240.876038 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -752.262308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.262308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.807007 (E_RNA) where: Base-Base interactions energy: -507.795 where: short stacking energy: -206.366 Base-Backbone interact. energy: 1.304 local terms energy: -246.316699 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -673.316563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.316563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.567406 (E_RNA) where: Base-Base interactions energy: -450.206 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.750 local terms energy: -223.610815 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -640.513476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.513476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.179585 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -191.264 Base-Backbone interact. energy: 0.447 local terms energy: -218.803792 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -609.361429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896458 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -170.691 Base-Backbone interact. energy: 0.277 local terms energy: -222.180367 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -623.312331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.312331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.915644 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -187.106 Base-Backbone interact. energy: -0.090 local terms energy: -202.683848 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -579.780994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.780994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137068 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.581 local terms energy: -201.789038 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -562.566303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645680 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -157.134 Base-Backbone interact. energy: 1.792 local terms energy: -185.797936 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -811.199831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.199831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.057778 (E_RNA) where: Base-Base interactions energy: -546.707 where: short stacking energy: -233.106 Base-Backbone interact. energy: -0.652 local terms energy: -264.698759 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -805.978071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.978071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.753115 (E_RNA) where: Base-Base interactions energy: -548.915 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.100 local terms energy: -257.737876 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -796.191193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.191193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.145925 (E_RNA) where: Base-Base interactions energy: -546.921 where: short stacking energy: -225.414 Base-Backbone interact. energy: -0.673 local terms energy: -249.551949 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -762.010415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.010415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.413518 (E_RNA) where: Base-Base interactions energy: -526.914 where: short stacking energy: -228.202 Base-Backbone interact. energy: -0.097 local terms energy: -237.402459 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -663.599984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.599984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.677704 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -201.439 Base-Backbone interact. energy: 0.480 local terms energy: -233.129565 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -635.229369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.229369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.946661 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -197.982 Base-Backbone interact. energy: -0.623 local terms energy: -207.290258 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 1.717 (S_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: 139 Temperature: 1.200000 Total energy: -624.844362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.844362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.499392 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -192.225 Base-Backbone interact. energy: -1.346 local terms energy: -190.379946 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -609.005135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558240 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -189.418 Base-Backbone interact. energy: -0.369 local terms energy: -192.221366 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -563.849200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281809 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -167.479 Base-Backbone interact. energy: 0.604 local terms energy: -180.495612 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -578.956328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104157 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -185.655 Base-Backbone interact. energy: 1.351 local terms energy: -177.218188 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -829.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.189928 (E_RNA) where: Base-Base interactions energy: -567.612 where: short stacking energy: -239.453 Base-Backbone interact. energy: -2.250 local terms energy: -262.328333 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 3.024 (S_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: 140 Temperature: 0.950000 Total energy: -805.215758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.215758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.013421 (E_RNA) where: Base-Base interactions energy: -549.871 where: short stacking energy: -232.997 Base-Backbone interact. energy: -1.257 local terms energy: -255.885749 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 1.798 (S_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: 140 Temperature: 1.000000 Total energy: -782.061957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.061957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.502255 (E_RNA) where: Base-Base interactions energy: -539.066 where: short stacking energy: -223.133 Base-Backbone interact. energy: -2.551 local terms energy: -241.885272 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -750.519121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.519121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.064415 (E_RNA) where: Base-Base interactions energy: -508.121 where: short stacking energy: -202.567 Base-Backbone interact. energy: 0.296 local terms energy: -244.239262 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -648.995803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.995803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.773814 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -188.121 Base-Backbone interact. energy: 0.553 local terms energy: -207.188216 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 1.778 (S_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: 140 Temperature: 1.150000 Total energy: -650.635485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.012431 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -192.567 Base-Backbone interact. energy: -0.303 local terms energy: -223.228767 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -614.579131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.579131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.677295 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -181.540 Base-Backbone interact. energy: 1.652 local terms energy: -190.263129 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 2.098 (S_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: 140 Temperature: 1.250000 Total energy: -604.008555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875844 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.108 local terms energy: -194.726662 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -596.039066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.712322 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.091 local terms energy: -189.931988 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -542.771320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298473 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -150.959 Base-Backbone interact. energy: 0.110 local terms energy: -184.650168 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -811.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.567213 (E_RNA) where: Base-Base interactions energy: -553.435 where: short stacking energy: -247.761 Base-Backbone interact. energy: -0.122 local terms energy: -260.010547 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -807.513509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.513509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.081380 (E_RNA) where: Base-Base interactions energy: -562.566 where: short stacking energy: -240.343 Base-Backbone interact. energy: -0.103 local terms energy: -245.412358 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -806.870661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.870661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.039048 (E_RNA) where: Base-Base interactions energy: -545.155 where: short stacking energy: -232.651 Base-Backbone interact. energy: -0.698 local terms energy: -262.186007 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -764.715279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.715279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.070546 (E_RNA) where: Base-Base interactions energy: -513.096 where: short stacking energy: -213.196 Base-Backbone interact. energy: -0.169 local terms energy: -252.805526 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -684.528927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.528927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.118631 (E_RNA) where: Base-Base interactions energy: -470.575 where: short stacking energy: -207.760 Base-Backbone interact. energy: -0.494 local terms energy: -215.049357 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 1.590 (S_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: 141 Temperature: 1.150000 Total energy: -650.315552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.315552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.670180 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -199.242 Base-Backbone interact. energy: 1.535 local terms energy: -225.027134 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -642.565997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.565997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.487902 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.297 local terms energy: -218.211003 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. 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: -606.970778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.122072 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -166.568 Base-Backbone interact. energy: 0.358 local terms energy: -215.976087 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -599.197330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654518 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.092 local terms energy: -201.750936 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -551.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457080 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.021 local terms energy: -179.831750 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -821.456536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.456536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.705726 (E_RNA) where: Base-Base interactions energy: -568.084 where: short stacking energy: -232.835 Base-Backbone interact. energy: -0.231 local terms energy: -253.390558 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -810.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.148954 (E_RNA) where: Base-Base interactions energy: -558.014 where: short stacking energy: -233.491 Base-Backbone interact. energy: 0.207 local terms energy: -253.342473 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -783.322323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.322323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.778835 (E_RNA) where: Base-Base interactions energy: -542.677 where: short stacking energy: -233.401 Base-Backbone interact. energy: -0.169 local terms energy: -240.932905 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -791.501753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.501753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.120674 (E_RNA) where: Base-Base interactions energy: -553.441 where: short stacking energy: -223.479 Base-Backbone interact. energy: -0.810 local terms energy: -239.869485 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -678.543690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.543690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.241077 (E_RNA) where: Base-Base interactions energy: -453.776 where: short stacking energy: -199.877 Base-Backbone interact. energy: -0.187 local terms energy: -225.278060 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -655.521765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.521765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.426184 (E_RNA) where: Base-Base interactions energy: -450.223 where: short stacking energy: -196.582 Base-Backbone interact. energy: 0.896 local terms energy: -207.099269 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -621.671882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.671882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.744971 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -173.799 Base-Backbone interact. energy: 0.123 local terms energy: -199.479498 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -604.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274979 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.478 local terms energy: -202.248178 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -591.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686734 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.872 local terms energy: -206.821396 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -582.085698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993228 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.757 local terms energy: -192.597152 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -837.231181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.231181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.407294 (E_RNA) where: Base-Base interactions energy: -579.245 where: short stacking energy: -243.183 Base-Backbone interact. energy: 0.972 local terms energy: -261.133566 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -786.399939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.399939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.616648 (E_RNA) where: Base-Base interactions energy: -536.587 where: short stacking energy: -241.391 Base-Backbone interact. energy: 2.489 local terms energy: -253.518805 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -784.902490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.902490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.753073 (E_RNA) where: Base-Base interactions energy: -528.719 where: short stacking energy: -225.641 Base-Backbone interact. energy: -1.015 local terms energy: -258.019585 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -784.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471432 (E_RNA) where: Base-Base interactions energy: -537.827 where: short stacking energy: -231.976 Base-Backbone interact. energy: -1.100 local terms energy: -248.544256 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -669.172196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.172196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.964177 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -198.103 Base-Backbone interact. energy: 1.482 local terms energy: -221.488784 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -660.602845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.602845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.580738 (E_RNA) where: Base-Base interactions energy: -458.637 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.736 local terms energy: -202.207282 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -611.841258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.841258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.265230 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -173.052 Base-Backbone interact. energy: 0.977 local terms energy: -215.146106 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -598.855540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.240035 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -163.835 Base-Backbone interact. energy: 6.536 local terms energy: -202.614689 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -593.127108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.026861 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.853 local terms energy: -187.883836 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.900 (S_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: 143 Temperature: 1.350000 Total energy: -585.890854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.865305 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.701 local terms energy: -186.988218 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -818.156649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.902445 (E_RNA) where: Base-Base interactions energy: -558.472 where: short stacking energy: -224.877 Base-Backbone interact. energy: 0.170 local terms energy: -260.600658 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -781.757515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.757515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.103775 (E_RNA) where: Base-Base interactions energy: -543.704 where: short stacking energy: -234.713 Base-Backbone interact. energy: -0.077 local terms energy: -239.322559 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -789.562789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.562789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.136125 (E_RNA) where: Base-Base interactions energy: -545.993 where: short stacking energy: -237.172 Base-Backbone interact. energy: -0.970 local terms energy: -245.173558 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -775.109872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.109872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.980745 (E_RNA) where: Base-Base interactions energy: -536.972 where: short stacking energy: -221.086 Base-Backbone interact. energy: -0.235 local terms energy: -239.773913 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 1.871 (S_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: 144 Temperature: 1.100000 Total energy: -662.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.526781 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -199.477 Base-Backbone interact. energy: -0.066 local terms energy: -228.249168 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -664.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.910889 (E_RNA) where: Base-Base interactions energy: -459.287 where: short stacking energy: -188.278 Base-Backbone interact. energy: -0.418 local terms energy: -205.205579 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -635.025898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.025898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.622053 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -201.151 Base-Backbone interact. energy: -0.906 local terms energy: -210.716536 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -625.955015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.955015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.127241 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.561 local terms energy: -212.161630 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -596.675848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872650 (E_RNA) where: Base-Base interactions energy: -398.549 where: short stacking energy: -159.622 Base-Backbone interact. energy: 1.350 local terms energy: -202.673931 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. 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: -571.552777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516968 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.676 local terms energy: -180.894634 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -805.210941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.210941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.106714 (E_RNA) where: Base-Base interactions energy: -557.595 where: short stacking energy: -224.400 Base-Backbone interact. energy: -0.825 local terms energy: -247.687143 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -786.922494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.922494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.721736 (E_RNA) where: Base-Base interactions energy: -531.612 where: short stacking energy: -220.502 Base-Backbone interact. energy: -0.286 local terms energy: -255.823472 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -764.639508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.639508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.637990 (E_RNA) where: Base-Base interactions energy: -528.511 where: short stacking energy: -231.996 Base-Backbone interact. energy: -0.516 local terms energy: -238.611028 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: 2.998 (S_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: 145 Temperature: 1.050000 Total energy: -769.709002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.709002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.055090 (E_RNA) where: Base-Base interactions energy: -524.626 where: short stacking energy: -221.512 Base-Backbone interact. energy: -0.501 local terms energy: -246.928613 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -681.454401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.454401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.326179 (E_RNA) where: Base-Base interactions energy: -450.723 where: short stacking energy: -183.952 Base-Backbone interact. energy: -0.408 local terms energy: -231.194837 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -677.346456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.977112 (E_RNA) where: Base-Base interactions energy: -455.839 where: short stacking energy: -203.372 Base-Backbone interact. energy: 0.071 local terms energy: -223.209014 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -642.810145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.810145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.504228 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -187.264 Base-Backbone interact. energy: -0.634 local terms energy: -211.466869 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -604.408866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066953 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -169.296 Base-Backbone interact. energy: -1.344 local terms energy: -197.608760 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -597.657382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635851 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -184.569 Base-Backbone interact. energy: 0.740 local terms energy: -205.194822 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -585.443023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339869 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.649 local terms energy: -182.720049 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -799.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.855823 (E_RNA) where: Base-Base interactions energy: -564.593 where: short stacking energy: -237.661 Base-Backbone interact. energy: -0.160 local terms energy: -237.103029 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: 2.610 (S_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: 146 Temperature: 0.950000 Total energy: -790.719175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.290039 (E_RNA) where: Base-Base interactions energy: -561.177 where: short stacking energy: -227.396 Base-Backbone interact. energy: -1.279 local terms energy: -228.834400 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -779.116051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.116051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.303667 (E_RNA) where: Base-Base interactions energy: -536.298 where: short stacking energy: -234.724 Base-Backbone interact. energy: -0.973 local terms energy: -244.033033 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -759.175977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.175977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.139317 (E_RNA) where: Base-Base interactions energy: -516.812 where: short stacking energy: -221.473 Base-Backbone interact. energy: 2.331 local terms energy: -245.658228 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -688.711638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.711638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.752726 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -189.690 Base-Backbone interact. energy: -1.115 local terms energy: -216.781606 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -679.141910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.141910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.483688 (E_RNA) where: Base-Base interactions energy: -459.868 where: short stacking energy: -197.889 Base-Backbone interact. energy: 0.035 local terms energy: -221.651351 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -637.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.269832 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -186.765 Base-Backbone interact. energy: -0.210 local terms energy: -216.675133 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 1.196 (S_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: 146 Temperature: 1.250000 Total energy: -634.579581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.579581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441925 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -181.153 Base-Backbone interact. energy: -0.637 local terms energy: -224.692413 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -589.424888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762130 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -185.502 Base-Backbone interact. energy: -0.591 local terms energy: -199.043199 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -571.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878238 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -164.923 Base-Backbone interact. energy: -1.055 local terms energy: -185.664489 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -807.047123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.047123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.162186 (E_RNA) where: Base-Base interactions energy: -540.363 where: short stacking energy: -249.866 Base-Backbone interact. energy: -1.883 local terms energy: -265.916394 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -79.455 Dist. restrs. and SS energy: 1.115 (S_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: -826.906891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.906891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.884721 (E_RNA) where: Base-Base interactions energy: -560.638 where: short stacking energy: -236.637 Base-Backbone interact. energy: -2.090 local terms energy: -266.157288 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 1.978 (S_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: 147 Temperature: 1.000000 Total energy: -791.937377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.937377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.227866 (E_RNA) where: Base-Base interactions energy: -539.014 where: short stacking energy: -226.304 Base-Backbone interact. energy: -0.221 local terms energy: -254.992651 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -73.012 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -766.904032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.311042 (E_RNA) where: Base-Base interactions energy: -526.818 where: short stacking energy: -219.846 Base-Backbone interact. energy: -0.893 local terms energy: -241.600111 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -679.755807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.636503 (E_RNA) where: Base-Base interactions energy: -460.436 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.004 local terms energy: -220.195893 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -652.418514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.418514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.141174 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -190.454 Base-Backbone interact. energy: -0.233 local terms energy: -231.956907 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -634.112509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.112509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.197759 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.751 local terms energy: -206.746303 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -621.009355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.009355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.927235 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -183.029 Base-Backbone interact. energy: -0.106 local terms energy: -213.326995 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -584.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215362 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.701 local terms energy: -186.022036 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -568.955889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772960 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.284 local terms energy: -177.392534 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -812.200851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.200851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.721216 (E_RNA) where: Base-Base interactions energy: -555.090 where: short stacking energy: -237.882 Base-Backbone interact. energy: -0.993 local terms energy: -257.638282 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -71.211 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -814.669687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.669687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.382411 (E_RNA) where: Base-Base interactions energy: -553.259 where: short stacking energy: -239.530 Base-Backbone interact. energy: -1.699 local terms energy: -260.423999 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -771.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.075393 (E_RNA) where: Base-Base interactions energy: -524.723 where: short stacking energy: -216.016 Base-Backbone interact. energy: -1.102 local terms energy: -248.250222 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 2.719 (S_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: 148 Temperature: 1.050000 Total energy: -759.338595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.338595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.965146 (E_RNA) where: Base-Base interactions energy: -513.036 where: short stacking energy: -210.571 Base-Backbone interact. energy: -1.226 local terms energy: -246.703558 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -69.135 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -657.828915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.828915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.447156 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -194.283 Base-Backbone interact. energy: -1.603 local terms energy: -214.696395 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -650.244849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.244849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.055295 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -182.723 Base-Backbone interact. energy: 0.221 local terms energy: -213.377762 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -623.188695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.188695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.767261 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -178.623 Base-Backbone interact. energy: -1.104 local terms energy: -203.869420 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -609.538156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590640 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -177.868 Base-Backbone interact. energy: 1.310 local terms energy: -202.157661 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -573.381459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223938 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -154.586 Base-Backbone interact. energy: 2.745 local terms energy: -202.062296 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -567.131520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139935 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -167.182 Base-Backbone interact. energy: 1.191 local terms energy: -179.454502 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -793.735475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.735475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.104638 (E_RNA) where: Base-Base interactions energy: -538.749 where: short stacking energy: -242.665 Base-Backbone interact. energy: -1.214 local terms energy: -255.141299 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -818.647997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.647997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.678425 (E_RNA) where: Base-Base interactions energy: -561.548 where: short stacking energy: -238.235 Base-Backbone interact. energy: -0.385 local terms energy: -257.744865 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -766.052372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.052372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.665529 (E_RNA) where: Base-Base interactions energy: -526.643 where: short stacking energy: -226.270 Base-Backbone interact. energy: -0.750 local terms energy: -240.272337 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -761.108461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.108461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.591677 (E_RNA) where: Base-Base interactions energy: -527.844 where: short stacking energy: -217.405 Base-Backbone interact. energy: -0.380 local terms energy: -234.367370 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -706.156191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.819880 (E_RNA) where: Base-Base interactions energy: -471.501 where: short stacking energy: -207.840 Base-Backbone interact. energy: -0.853 local terms energy: -237.466000 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 3.664 (S_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: 149 Temperature: 1.150000 Total energy: -657.354208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.354208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.972152 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -188.123 Base-Backbone interact. energy: -0.682 local terms energy: -220.304324 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -621.741134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.741134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.614851 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -180.702 Base-Backbone interact. energy: -0.481 local terms energy: -217.939374 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -611.289502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525342 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -184.394 Base-Backbone interact. energy: 1.206 local terms energy: -206.786705 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 2.236 (S_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: 149 Temperature: 1.300000 Total energy: -585.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333772 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -147.939 Base-Backbone interact. energy: 0.418 local terms energy: -192.754518 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -562.504305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128138 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -152.679 Base-Backbone interact. energy: 2.231 local terms energy: -193.815861 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -813.735989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.735989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.570205 (E_RNA) where: Base-Base interactions energy: -556.924 where: short stacking energy: -238.285 Base-Backbone interact. energy: -1.059 local terms energy: -256.587146 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -802.075113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.075113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.136382 (E_RNA) where: Base-Base interactions energy: -547.488 where: short stacking energy: -227.709 Base-Backbone interact. energy: 1.312 local terms energy: -257.960261 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 2.061 (S_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: 150 Temperature: 1.000000 Total energy: -762.058753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.058753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.526977 (E_RNA) where: Base-Base interactions energy: -527.023 where: short stacking energy: -211.606 Base-Backbone interact. energy: -0.687 local terms energy: -234.816858 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -68.635 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -754.135458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.135458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.216925 (E_RNA) where: Base-Base interactions energy: -510.883 where: short stacking energy: -214.515 Base-Backbone interact. energy: -1.024 local terms energy: -243.309941 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -647.785273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.785273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.035256 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -197.312 Base-Backbone interact. energy: -1.371 local terms energy: -220.003215 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -644.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.604514 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.660 local terms energy: -199.200575 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -628.586641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.586641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.290735 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -183.571 Base-Backbone interact. energy: 0.830 local terms energy: -216.069990 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 2.704 (S_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: 150 Temperature: 1.250000 Total energy: -605.110915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552368 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -179.465 Base-Backbone interact. energy: -0.613 local terms energy: -196.655551 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -610.827108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081506 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.531 local terms energy: -206.174024 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -581.410954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539457 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.276 local terms energy: -197.693119 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -804.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.998604 (E_RNA) where: Base-Base interactions energy: -550.809 where: short stacking energy: -245.267 Base-Backbone interact. energy: 0.033 local terms energy: -255.223252 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -811.727633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.727633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.385536 (E_RNA) where: Base-Base interactions energy: -559.048 where: short stacking energy: -249.309 Base-Backbone interact. energy: -0.992 local terms energy: -253.345085 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: 1.658 (S_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: 151 Temperature: 1.000000 Total energy: -764.448739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.448739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.722336 (E_RNA) where: Base-Base interactions energy: -533.443 where: short stacking energy: -218.563 Base-Backbone interact. energy: -1.073 local terms energy: -230.206609 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -767.034845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.034845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.297844 (E_RNA) where: Base-Base interactions energy: -521.802 where: short stacking energy: -223.032 Base-Backbone interact. energy: 0.140 local terms energy: -247.636349 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -658.895055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.895055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.527342 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -181.845 Base-Backbone interact. energy: 2.487 local terms energy: -221.831397 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -665.040930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.040930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.506494 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -183.737 Base-Backbone interact. energy: -0.985 local terms energy: -214.422077 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -641.905119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.905119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.103540 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -185.429 Base-Backbone interact. energy: -1.500 local terms energy: -208.569588 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -617.036451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058716 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -190.833 Base-Backbone interact. energy: -1.269 local terms energy: -190.472482 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -600.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571164 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.559 local terms energy: -197.612367 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 1.718 (S_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: 151 Temperature: 1.350000 Total energy: -583.631278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006220 (E_RNA) where: Base-Base interactions energy: -384.945 where: short stacking energy: -165.846 Base-Backbone interact. energy: 0.808 local terms energy: -199.868836 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -813.574125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.574125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.437761 (E_RNA) where: Base-Base interactions energy: -559.383 where: short stacking energy: -238.849 Base-Backbone interact. energy: -1.037 local terms energy: -254.017308 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -782.785230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.785230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.411205 (E_RNA) where: Base-Base interactions energy: -533.538 where: short stacking energy: -216.610 Base-Backbone interact. energy: -0.359 local terms energy: -250.513668 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 1.626 (S_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: 152 Temperature: 1.000000 Total energy: -761.399952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.399952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.767546 (E_RNA) where: Base-Base interactions energy: -531.148 where: short stacking energy: -221.349 Base-Backbone interact. energy: 0.124 local terms energy: -230.743566 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -776.463405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.463405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.395506 (E_RNA) where: Base-Base interactions energy: -532.437 where: short stacking energy: -229.303 Base-Backbone interact. energy: -1.838 local terms energy: -243.120326 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -665.975893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.975893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.732939 (E_RNA) where: Base-Base interactions energy: -453.397 where: short stacking energy: -189.384 Base-Backbone interact. energy: 0.364 local terms energy: -213.699322 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -633.425083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.177413 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -188.961 Base-Backbone interact. energy: 0.698 local terms energy: -216.725568 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -661.414071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.414071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.587549 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -205.435 Base-Backbone interact. energy: 0.666 local terms energy: -216.337090 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -633.200648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.200648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.832032 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.882 local terms energy: -203.339829 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -595.436007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979384 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.237 local terms energy: -193.221189 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -577.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834562 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.604 local terms energy: -193.697458 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. 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: -822.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.123561 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -234.240 Base-Backbone interact. energy: -1.351 local terms energy: -261.104691 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -792.400880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.400880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.234209 (E_RNA) where: Base-Base interactions energy: -551.290 where: short stacking energy: -241.791 Base-Backbone interact. energy: -1.449 local terms energy: -240.495295 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -798.154595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.154595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.644259 (E_RNA) where: Base-Base interactions energy: -550.123 where: short stacking energy: -227.549 Base-Backbone interact. energy: -0.735 local terms energy: -248.786137 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -71.270 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -786.674890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.674890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.397471 (E_RNA) where: Base-Base interactions energy: -548.166 where: short stacking energy: -242.052 Base-Backbone interact. energy: -0.957 local terms energy: -239.274057 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -677.224233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.224233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.178855 (E_RNA) where: Base-Base interactions energy: -450.381 where: short stacking energy: -201.240 Base-Backbone interact. energy: 0.720 local terms energy: -229.517178 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: 1.955 (S_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: 153 Temperature: 1.150000 Total energy: -642.839469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.839469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.784306 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.572 local terms energy: -205.601312 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.945 (S_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: 153 Temperature: 1.200000 Total energy: -618.637020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.637020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.672360 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.200 local terms energy: -206.265292 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -603.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.980047 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.606 local terms energy: -205.980696 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 2.847 (S_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: 153 Temperature: 1.300000 Total energy: -585.524047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357998 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -138.674 Base-Backbone interact. energy: 3.712 local terms energy: -180.099385 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -574.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745900 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.290 local terms energy: -198.681606 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -804.797387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.797387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.097747 (E_RNA) where: Base-Base interactions energy: -538.994 where: short stacking energy: -229.786 Base-Backbone interact. energy: -1.229 local terms energy: -266.875401 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -814.694784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.694784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.955272 (E_RNA) where: Base-Base interactions energy: -552.863 where: short stacking energy: -245.467 Base-Backbone interact. energy: -0.119 local terms energy: -264.973893 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -776.788943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.788943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.915188 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -213.368 Base-Backbone interact. energy: -1.499 local terms energy: -243.960341 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -766.048894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.048894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.298458 (E_RNA) where: Base-Base interactions energy: -533.721 where: short stacking energy: -231.811 Base-Backbone interact. energy: -0.370 local terms energy: -233.207519 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -682.239889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.239889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.192473 (E_RNA) where: Base-Base interactions energy: -469.772 where: short stacking energy: -189.758 Base-Backbone interact. energy: -0.540 local terms energy: -212.881199 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -641.309380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.309380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.531300 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -178.047 Base-Backbone interact. energy: 0.823 local terms energy: -221.766690 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -623.985960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.985960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.387908 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -179.618 Base-Backbone interact. energy: 2.258 local terms energy: -210.619186 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -601.099504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597510 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -169.794 Base-Backbone interact. energy: -1.298 local terms energy: -202.552702 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -580.145690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500526 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.558 local terms energy: -195.094080 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -588.735104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469692 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -175.648 Base-Backbone interact. energy: -1.305 local terms energy: -191.035321 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -810.151564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.151564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.658626 (E_RNA) where: Base-Base interactions energy: -550.303 where: short stacking energy: -224.816 Base-Backbone interact. energy: -2.172 local terms energy: -259.183812 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -809.167581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.167581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.772459 (E_RNA) where: Base-Base interactions energy: -552.985 where: short stacking energy: -236.139 Base-Backbone interact. energy: -1.474 local terms energy: -257.314045 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -781.309271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.309271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.255339 (E_RNA) where: Base-Base interactions energy: -547.760 where: short stacking energy: -230.405 Base-Backbone interact. energy: -2.585 local terms energy: -231.910511 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -758.670989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.670989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.415608 (E_RNA) where: Base-Base interactions energy: -522.482 where: short stacking energy: -225.662 Base-Backbone interact. energy: 0.021 local terms energy: -237.954679 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -633.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.053503 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -191.248 Base-Backbone interact. energy: -1.072 local terms energy: -201.838358 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -653.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.542200 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -189.166 Base-Backbone interact. energy: -0.341 local terms energy: -210.589571 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -633.531578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.531578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.228426 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -182.791 Base-Backbone interact. energy: -1.445 local terms energy: -204.350627 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -614.209714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.825775 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -168.218 Base-Backbone interact. energy: -1.465 local terms energy: -198.044423 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -594.226882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299282 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.592 local terms energy: -189.772279 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -575.708216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.349938 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -154.619 Base-Backbone interact. energy: -2.046 local terms energy: -193.752853 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -831.091412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.089800 (E_RNA) where: Base-Base interactions energy: -569.851 where: short stacking energy: -239.112 Base-Backbone interact. energy: -0.977 local terms energy: -261.261620 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -819.131156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.131156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.818048 (E_RNA) where: Base-Base interactions energy: -566.855 where: short stacking energy: -227.954 Base-Backbone interact. energy: -0.990 local terms energy: -251.973191 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -70.587 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -779.617989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.617989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.891965 (E_RNA) where: Base-Base interactions energy: -531.912 where: short stacking energy: -226.124 Base-Backbone interact. energy: -0.492 local terms energy: -248.488236 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -791.238462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.238462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.057437 (E_RNA) where: Base-Base interactions energy: -553.249 where: short stacking energy: -234.735 Base-Backbone interact. energy: 0.467 local terms energy: -239.274914 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -698.896860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.896860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.205810 (E_RNA) where: Base-Base interactions energy: -473.838 where: short stacking energy: -205.158 Base-Backbone interact. energy: 0.748 local terms energy: -227.116376 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 1.309 (S_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: 156 Temperature: 1.150000 Total energy: -656.273141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.273141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.711705 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -191.667 Base-Backbone interact. energy: 0.424 local terms energy: -218.892518 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -660.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.656586 (E_RNA) where: Base-Base interactions energy: -454.885 where: short stacking energy: -195.891 Base-Backbone interact. energy: -0.137 local terms energy: -206.634887 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -607.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597871 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -171.453 Base-Backbone interact. energy: -1.573 local terms energy: -206.952503 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -598.899019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187757 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -160.799 Base-Backbone interact. energy: 0.247 local terms energy: -196.294375 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 1.289 (S_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: 156 Temperature: 1.350000 Total energy: -581.324293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.113969 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -174.556 Base-Backbone interact. energy: 1.045 local terms energy: -194.619361 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -834.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.063943 (E_RNA) where: Base-Base interactions energy: -574.560 where: short stacking energy: -241.903 Base-Backbone interact. energy: -0.404 local terms energy: -260.100210 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -79.499 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -800.111815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.111815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.402720 (E_RNA) where: Base-Base interactions energy: -553.862 where: short stacking energy: -237.347 Base-Backbone interact. energy: -0.120 local terms energy: -246.420546 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -761.435850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.708525 (E_RNA) where: Base-Base interactions energy: -519.288 where: short stacking energy: -217.409 Base-Backbone interact. energy: -0.104 local terms energy: -243.316350 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -773.380042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.380042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.452721 (E_RNA) where: Base-Base interactions energy: -543.349 where: short stacking energy: -221.841 Base-Backbone interact. energy: -0.610 local terms energy: -229.494414 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -685.715878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.715878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.346111 (E_RNA) where: Base-Base interactions energy: -457.248 where: short stacking energy: -194.484 Base-Backbone interact. energy: -0.443 local terms energy: -230.654498 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -663.032040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.032040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.616912 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -192.441 Base-Backbone interact. energy: 1.447 local terms energy: -231.301499 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -647.730056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.730056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.404065 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -193.573 Base-Backbone interact. energy: -0.995 local terms energy: -209.378049 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -610.160904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.160904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405015 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.585 local terms energy: -187.301619 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -583.128374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018401 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -164.260 Base-Backbone interact. energy: 0.362 local terms energy: -182.170278 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -529.169133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.569380 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -147.325 Base-Backbone interact. energy: 0.257 local terms energy: -165.671547 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 1.400 (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: 158 Temperature: 0.900000 Total energy: -830.438069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.438069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.053063 (E_RNA) where: Base-Base interactions energy: -582.631 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.592 local terms energy: -247.830068 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -799.671540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.671540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.746481 (E_RNA) where: Base-Base interactions energy: -552.950 where: short stacking energy: -217.678 Base-Backbone interact. energy: -0.940 local terms energy: -246.855668 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -798.887622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.887622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.463210 (E_RNA) where: Base-Base interactions energy: -560.533 where: short stacking energy: -236.049 Base-Backbone interact. energy: -0.205 local terms energy: -239.725174 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -757.581163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.581163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.305525 (E_RNA) where: Base-Base interactions energy: -523.890 where: short stacking energy: -229.017 Base-Backbone interact. energy: -1.794 local terms energy: -232.621331 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -686.883239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.883239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.854234 (E_RNA) where: Base-Base interactions energy: -452.851 where: short stacking energy: -194.730 Base-Backbone interact. energy: -1.187 local terms energy: -233.815770 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -648.852567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.852567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.430140 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -198.099 Base-Backbone interact. energy: 3.544 local terms energy: -206.058746 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -625.664387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.664387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.361717 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -180.233 Base-Backbone interact. energy: -0.734 local terms energy: -194.872149 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -619.069998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.069998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145405 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -179.872 Base-Backbone interact. energy: -1.549 local terms energy: -196.291598 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -601.641877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.385960 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.415 local terms energy: -200.920144 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -596.564574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497980 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.805 local terms energy: -201.247658 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -855.763590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.763590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.196080 (E_RNA) where: Base-Base interactions energy: -584.881 where: short stacking energy: -252.390 Base-Backbone interact. energy: 0.325 local terms energy: -271.639981 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -80.476 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -809.789290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.789290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.060305 (E_RNA) where: Base-Base interactions energy: -551.914 where: short stacking energy: -224.123 Base-Backbone interact. energy: -1.594 local terms energy: -257.553066 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -793.404985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.404985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.951565 (E_RNA) where: Base-Base interactions energy: -534.972 where: short stacking energy: -225.995 Base-Backbone interact. energy: -2.487 local terms energy: -256.492647 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -764.924893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.924893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.876075 (E_RNA) where: Base-Base interactions energy: -523.474 where: short stacking energy: -213.759 Base-Backbone interact. energy: -0.335 local terms energy: -244.067565 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: 2.951 (S_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: 159 Temperature: 1.100000 Total energy: -683.383951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.383951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.399995 (E_RNA) where: Base-Base interactions energy: -465.046 where: short stacking energy: -202.027 Base-Backbone interact. energy: -0.860 local terms energy: -219.493267 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -650.247111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.247111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.813400 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -194.679 Base-Backbone interact. energy: -0.604 local terms energy: -211.001403 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -646.242813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.242813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.196390 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -201.317 Base-Backbone interact. energy: -0.627 local terms energy: -215.923555 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -616.677764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.677764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.676849 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.457 local terms energy: -196.875102 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -601.564119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.564119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545330 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -170.615 Base-Backbone interact. energy: 0.939 local terms energy: -192.972064 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -566.988405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255966 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -162.256 Base-Backbone interact. energy: 2.278 local terms energy: -197.508497 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -837.799890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.799890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.416421 (E_RNA) where: Base-Base interactions energy: -572.064 where: short stacking energy: -250.280 Base-Backbone interact. energy: 1.949 local terms energy: -268.301735 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -800.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.429317 (E_RNA) where: Base-Base interactions energy: -547.381 where: short stacking energy: -230.233 Base-Backbone interact. energy: 0.766 local terms energy: -254.814683 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -790.650824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.650824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.644561 (E_RNA) where: Base-Base interactions energy: -550.311 where: short stacking energy: -236.947 Base-Backbone interact. energy: -0.312 local terms energy: -242.021849 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -768.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.778269 (E_RNA) where: Base-Base interactions energy: -531.344 where: short stacking energy: -221.866 Base-Backbone interact. energy: -0.027 local terms energy: -237.406803 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 0.740 (S_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: 160 Temperature: 1.100000 Total energy: -667.035324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.035324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.487591 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.785 local terms energy: -230.955717 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -648.679996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.679996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.543939 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -193.187 Base-Backbone interact. energy: -0.629 local terms energy: -218.747213 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -635.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.854152 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -185.357 Base-Backbone interact. energy: -1.177 local terms energy: -220.840144 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -618.526930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.526930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.034964 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -176.661 Base-Backbone interact. energy: -1.051 local terms energy: -199.553697 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -612.431473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.529791 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -183.148 Base-Backbone interact. energy: 1.714 local terms energy: -190.946542 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -569.833042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340188 (E_RNA) where: Base-Base interactions energy: -374.584 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.561 local terms energy: -199.195578 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. 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: -820.048651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.486341 (E_RNA) where: Base-Base interactions energy: -558.438 where: short stacking energy: -235.915 Base-Backbone interact. energy: -0.367 local terms energy: -263.681626 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -817.206630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.206630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.510757 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -235.842 Base-Backbone interact. energy: -0.554 local terms energy: -269.114042 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. 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: -773.288867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.288867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.172513 (E_RNA) where: Base-Base interactions energy: -532.217 where: short stacking energy: -236.242 Base-Backbone interact. energy: -0.235 local terms energy: -241.720776 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -766.064634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.064634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.907122 (E_RNA) where: Base-Base interactions energy: -526.829 where: short stacking energy: -218.999 Base-Backbone interact. energy: -0.292 local terms energy: -239.785471 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -651.231589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.231589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.865737 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -174.578 Base-Backbone interact. energy: -2.234 local terms energy: -223.197439 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -651.952822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.952822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.426635 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -191.814 Base-Backbone interact. energy: -0.049 local terms energy: -219.408334 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -625.094754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.094754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.167111 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.565 local terms energy: -224.169039 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -627.890336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.890336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.850894 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.326 local terms energy: -199.917092 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -602.196164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.111884 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -182.774 Base-Backbone interact. energy: 1.260 local terms energy: -192.131262 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 1.916 (S_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: 161 Temperature: 1.350000 Total energy: -563.357808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358452 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.209 local terms energy: -199.900182 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. 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: -834.233719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.233719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.146961 (E_RNA) where: Base-Base interactions energy: -583.597 where: short stacking energy: -253.410 Base-Backbone interact. energy: -0.797 local terms energy: -251.753651 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -73.402 Dist. restrs. and SS energy: 1.913 (S_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: 162 Temperature: 0.950000 Total energy: -824.092467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.092467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.823648 (E_RNA) where: Base-Base interactions energy: -567.272 where: short stacking energy: -232.034 Base-Backbone interact. energy: -0.752 local terms energy: -259.800041 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -774.019569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.019569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.751277 (E_RNA) where: Base-Base interactions energy: -524.236 where: short stacking energy: -224.239 Base-Backbone interact. energy: -0.025 local terms energy: -252.490061 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -767.348158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.348158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.746040 (E_RNA) where: Base-Base interactions energy: -532.122 where: short stacking energy: -228.596 Base-Backbone interact. energy: -1.870 local terms energy: -234.753986 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -661.977850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.977850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.308072 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -182.963 Base-Backbone interact. energy: -2.142 local terms energy: -220.144321 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -632.748316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.748316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.474420 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -173.300 Base-Backbone interact. energy: 0.043 local terms energy: -211.927266 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -633.771418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.771418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.894168 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -186.884 Base-Backbone interact. energy: 0.114 local terms energy: -206.531206 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -612.889623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.889623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.218754 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.508 local terms energy: -208.199313 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -597.069587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.860528 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -181.377 Base-Backbone interact. energy: -1.495 local terms energy: -189.723593 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -611.640589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328572 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -172.109 Base-Backbone interact. energy: 0.772 local terms energy: -200.820750 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -820.306753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.306753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.266497 (E_RNA) where: Base-Base interactions energy: -561.245 where: short stacking energy: -242.406 Base-Backbone interact. energy: -0.600 local terms energy: -260.421448 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 1.960 (S_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: 163 Temperature: 0.950000 Total energy: -812.263786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.263786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.670281 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -228.546 Base-Backbone interact. energy: -0.191 local terms energy: -268.511002 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -70.180 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -790.994720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.994720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.457303 (E_RNA) where: Base-Base interactions energy: -547.291 where: short stacking energy: -235.843 Base-Backbone interact. energy: -1.027 local terms energy: -246.138779 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -786.073988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.073988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.734254 (E_RNA) where: Base-Base interactions energy: -540.553 where: short stacking energy: -216.298 Base-Backbone interact. energy: 1.265 local terms energy: -247.446101 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -673.258296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.258296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.748006 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.183 local terms energy: -240.773117 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 1.490 (S_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: 163 Temperature: 1.150000 Total energy: -641.724201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.724201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.585558 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -187.789 Base-Backbone interact. energy: -0.960 local terms energy: -197.482548 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -637.393267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.393267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.280563 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -176.796 Base-Backbone interact. energy: 0.377 local terms energy: -220.209502 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 1.887 (S_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: 163 Temperature: 1.250000 Total energy: -611.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004036 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -162.140 Base-Backbone interact. energy: -2.108 local terms energy: -199.713814 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -614.332518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.332518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.533209 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -181.824 Base-Backbone interact. energy: -0.159 local terms energy: -206.402553 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -572.781100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903490 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.454 local terms energy: -205.546934 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -820.087946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.087946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.170519 (E_RNA) where: Base-Base interactions energy: -555.374 where: short stacking energy: -239.605 Base-Backbone interact. energy: -2.623 local terms energy: -264.173025 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -817.423925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.423925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.684012 (E_RNA) where: Base-Base interactions energy: -573.606 where: short stacking energy: -234.666 Base-Backbone interact. energy: 1.137 local terms energy: -245.215198 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -790.913724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.913724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.586724 (E_RNA) where: Base-Base interactions energy: -556.961 where: short stacking energy: -224.541 Base-Backbone interact. energy: -0.340 local terms energy: -235.286411 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -772.926292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.926292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.468690 (E_RNA) where: Base-Base interactions energy: -527.562 where: short stacking energy: -219.136 Base-Backbone interact. energy: 0.102 local terms energy: -247.008720 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 1.542 (S_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: 164 Temperature: 1.100000 Total energy: -684.242135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.242135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.415702 (E_RNA) where: Base-Base interactions energy: -469.561 where: short stacking energy: -203.697 Base-Backbone interact. energy: -0.927 local terms energy: -214.927855 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -651.473377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.473377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028825 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -183.778 Base-Backbone interact. energy: -0.092 local terms energy: -217.537653 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -647.320925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.320925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.385189 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.707 local terms energy: -211.792761 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -605.210704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529895 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -162.183 Base-Backbone interact. energy: 2.790 local terms energy: -205.389553 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -602.507079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972538 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.656 local terms energy: -196.553624 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -568.871231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946820 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.010 local terms energy: -183.218539 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -818.967816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.967816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.288440 (E_RNA) where: Base-Base interactions energy: -555.856 where: short stacking energy: -241.618 Base-Backbone interact. energy: -0.756 local terms energy: -264.676527 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -797.801385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.801385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.836383 (E_RNA) where: Base-Base interactions energy: -550.578 where: short stacking energy: -229.941 Base-Backbone interact. energy: 0.190 local terms energy: -248.448534 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -782.007394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.007394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.117679 (E_RNA) where: Base-Base interactions energy: -557.644 where: short stacking energy: -230.142 Base-Backbone interact. energy: 1.581 local terms energy: -226.054642 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -785.318655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.318655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.349313 (E_RNA) where: Base-Base interactions energy: -526.048 where: short stacking energy: -227.579 Base-Backbone interact. energy: -1.054 local terms energy: -259.247463 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -651.246707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.246707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.222012 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -181.714 Base-Backbone interact. energy: -1.436 local terms energy: -221.575450 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -653.989918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.989918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.231931 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -190.047 Base-Backbone interact. energy: -0.604 local terms energy: -222.783740 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -647.556286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.556286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.446912 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -191.343 Base-Backbone interact. energy: 0.902 local terms energy: -211.479918 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 2.891 (S_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: 165 Temperature: 1.250000 Total energy: -610.387082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089281 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.286 local terms energy: -198.219598 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -603.041856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747719 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -159.774 Base-Backbone interact. energy: 3.640 local terms energy: -208.893203 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -578.251286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595868 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -158.173 Base-Backbone interact. energy: -1.138 local terms energy: -186.175814 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -831.804911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.804911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.949457 (E_RNA) where: Base-Base interactions energy: -573.535 where: short stacking energy: -240.603 Base-Backbone interact. energy: -0.174 local terms energy: -259.241198 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -806.233915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.233915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.856411 (E_RNA) where: Base-Base interactions energy: -551.956 where: short stacking energy: -244.380 Base-Backbone interact. energy: -0.982 local terms energy: -254.918174 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -801.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.466798 (E_RNA) where: Base-Base interactions energy: -541.936 where: short stacking energy: -236.136 Base-Backbone interact. energy: 1.249 local terms energy: -261.779556 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -764.069252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.069252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.163099 (E_RNA) where: Base-Base interactions energy: -535.564 where: short stacking energy: -226.007 Base-Backbone interact. energy: -0.073 local terms energy: -229.526444 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: 1.094 (S_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: 166 Temperature: 1.100000 Total energy: -660.552073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.552073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.478771 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -192.234 Base-Backbone interact. energy: -1.308 local terms energy: -225.434311 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -645.325798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.325798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.061394 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.610 local terms energy: -214.336814 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -642.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.367042 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -186.404 Base-Backbone interact. energy: -0.235 local terms energy: -211.114907 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -601.592086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138228 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.971 local terms energy: -182.114285 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -624.116863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.985276 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -175.196 Base-Backbone interact. energy: 3.280 local terms energy: -207.402308 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -594.072528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618804 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.052 local terms energy: -189.345986 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -814.100756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.100756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.539465 (E_RNA) where: Base-Base interactions energy: -559.638 where: short stacking energy: -242.994 Base-Backbone interact. energy: -0.184 local terms energy: -256.717900 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -816.665715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.665715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.508351 (E_RNA) where: Base-Base interactions energy: -564.380 where: short stacking energy: -251.461 Base-Backbone interact. energy: -0.239 local terms energy: -253.888983 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -780.275010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.275010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.114603 (E_RNA) where: Base-Base interactions energy: -536.776 where: short stacking energy: -234.314 Base-Backbone interact. energy: -0.750 local terms energy: -243.588473 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -776.462335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.462335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.161620 (E_RNA) where: Base-Base interactions energy: -533.066 where: short stacking energy: -228.228 Base-Backbone interact. energy: -0.446 local terms energy: -244.649817 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 1.699 (S_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: 167 Temperature: 1.100000 Total energy: -658.862581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.862581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.086524 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -193.266 Base-Backbone interact. energy: -0.762 local terms energy: -232.314016 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -641.289337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.289337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.641996 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -202.006 Base-Backbone interact. energy: -0.029 local terms energy: -220.733283 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -633.202966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.202966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.634744 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -187.605 Base-Backbone interact. energy: -1.027 local terms energy: -210.493750 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -636.343939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.343939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.019290 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -180.130 Base-Backbone interact. energy: 0.021 local terms energy: -218.452470 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -571.585319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070217 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.225 local terms energy: -190.934872 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -579.703011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895558 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -178.150 Base-Backbone interact. energy: -1.016 local terms energy: -186.117878 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -813.333250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.333250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.891912 (E_RNA) where: Base-Base interactions energy: -555.897 where: short stacking energy: -251.170 Base-Backbone interact. energy: 0.027 local terms energy: -259.021943 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: 1.559 (S_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: -803.949291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.949291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.264098 (E_RNA) where: Base-Base interactions energy: -542.372 where: short stacking energy: -236.794 Base-Backbone interact. energy: -0.525 local terms energy: -262.366948 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -784.851106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.851106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.201679 (E_RNA) where: Base-Base interactions energy: -546.108 where: short stacking energy: -232.880 Base-Backbone interact. energy: -0.697 local terms energy: -239.396369 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 1.351 (S_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: 168 Temperature: 1.050000 Total energy: -748.581432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.581432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.133720 (E_RNA) where: Base-Base interactions energy: -508.789 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.495 local terms energy: -241.850184 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 2.552 (S_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: 168 Temperature: 1.100000 Total energy: -677.308285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.308285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.247625 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -203.519 Base-Backbone interact. energy: -1.618 local terms energy: -234.163758 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -650.691987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.691987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.435858 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -190.706 Base-Backbone interact. energy: 0.465 local terms energy: -211.405410 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -656.482508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.482508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.819064 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -195.876 Base-Backbone interact. energy: -0.251 local terms energy: -222.930016 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -629.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.645965 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -183.646 Base-Backbone interact. energy: -0.549 local terms energy: -217.230809 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -589.819552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771822 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -159.072 Base-Backbone interact. energy: -1.740 local terms energy: -186.520977 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -582.036553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620102 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -158.998 Base-Backbone interact. energy: -1.100 local terms energy: -177.201573 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -807.932670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.932670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.614268 (E_RNA) where: Base-Base interactions energy: -549.648 where: short stacking energy: -233.293 Base-Backbone interact. energy: -1.651 local terms energy: -258.315235 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -806.622231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.622231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.032767 (E_RNA) where: Base-Base interactions energy: -566.573 where: short stacking energy: -229.562 Base-Backbone interact. energy: -1.167 local terms energy: -239.292573 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -785.617104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.617104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.980835 (E_RNA) where: Base-Base interactions energy: -537.561 where: short stacking energy: -244.214 Base-Backbone interact. energy: -0.522 local terms energy: -249.897491 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: 2.364 (S_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: 169 Temperature: 1.050000 Total energy: -752.095979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.095979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.538573 (E_RNA) where: Base-Base interactions energy: -514.909 where: short stacking energy: -221.096 Base-Backbone interact. energy: -1.527 local terms energy: -237.102192 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -662.069319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.069319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.692245 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -190.587 Base-Backbone interact. energy: -0.951 local terms energy: -226.758824 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -668.349890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.349890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.933486 (E_RNA) where: Base-Base interactions energy: -457.653 where: short stacking energy: -190.279 Base-Backbone interact. energy: -2.271 local terms energy: -210.010180 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -635.950139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.950139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.500413 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -190.971 Base-Backbone interact. energy: -0.253 local terms energy: -198.641797 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -612.828774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.828774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434612 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.193 local terms energy: -204.501153 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 2.606 (S_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: 169 Temperature: 1.300000 Total energy: -601.936386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059172 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -178.014 Base-Backbone interact. energy: 0.337 local terms energy: -196.395063 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -576.287416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979278 (E_RNA) where: Base-Base interactions energy: -397.485 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.525 local terms energy: -178.969840 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -813.471859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.471859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.234773 (E_RNA) where: Base-Base interactions energy: -560.868 where: short stacking energy: -231.017 Base-Backbone interact. energy: -0.274 local terms energy: -254.092556 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -812.082790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.082790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.064848 (E_RNA) where: Base-Base interactions energy: -559.912 where: short stacking energy: -231.835 Base-Backbone interact. energy: -0.129 local terms energy: -254.024117 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -779.177943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.177943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.446376 (E_RNA) where: Base-Base interactions energy: -542.236 where: short stacking energy: -242.234 Base-Backbone interact. energy: -0.796 local terms energy: -239.413795 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -72.953 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -748.323743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.323743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.149178 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -211.981 Base-Backbone interact. energy: -0.557 local terms energy: -229.817574 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -669.914745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.914745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.325030 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -196.438 Base-Backbone interact. energy: -2.616 local terms energy: -226.636338 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -657.336448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.336448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.817661 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -202.244 Base-Backbone interact. energy: 1.682 local terms energy: -227.994745 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -618.745114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.371791 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -173.118 Base-Backbone interact. energy: -1.017 local terms energy: -201.990886 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -612.789082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.789082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.934546 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -170.247 Base-Backbone interact. energy: -1.730 local terms energy: -201.017308 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -616.553422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.553422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.345116 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -176.759 Base-Backbone interact. energy: -0.510 local terms energy: -208.226949 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -577.152521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296119 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -165.404 Base-Backbone interact. energy: 0.317 local terms energy: -185.417132 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -816.125941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.125941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.492413 (E_RNA) where: Base-Base interactions energy: -551.017 where: short stacking energy: -232.834 Base-Backbone interact. energy: -0.074 local terms energy: -266.401510 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -806.699191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.699191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.812435 (E_RNA) where: Base-Base interactions energy: -568.806 where: short stacking energy: -244.238 Base-Backbone interact. energy: -1.295 local terms energy: -237.711835 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -774.029233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.029233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.112219 (E_RNA) where: Base-Base interactions energy: -544.164 where: short stacking energy: -238.958 Base-Backbone interact. energy: -0.358 local terms energy: -230.590099 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -727.933129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.933129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.311123 (E_RNA) where: Base-Base interactions energy: -496.459 where: short stacking energy: -200.798 Base-Backbone interact. energy: -0.531 local terms energy: -232.321291 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -645.835969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.835969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.731196 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.771 local terms energy: -216.743172 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -626.773367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.773367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.748601 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -175.721 Base-Backbone interact. energy: 0.981 local terms energy: -210.300379 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -625.187830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.187830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.583720 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -182.663 Base-Backbone interact. energy: -1.453 local terms energy: -212.247680 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -614.942530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.189673 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.356 local terms energy: -204.823833 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -573.263114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207806 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.768 local terms energy: -188.763331 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -586.703062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.703062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726451 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.330 local terms energy: -197.020974 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -821.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.352865 (E_RNA) where: Base-Base interactions energy: -570.594 where: short stacking energy: -238.999 Base-Backbone interact. energy: -0.957 local terms energy: -251.802040 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -816.983582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.983582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.011498 (E_RNA) where: Base-Base interactions energy: -562.186 where: short stacking energy: -240.870 Base-Backbone interact. energy: -1.335 local terms energy: -254.490631 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -793.336305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.336305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.650071 (E_RNA) where: Base-Base interactions energy: -545.927 where: short stacking energy: -231.110 Base-Backbone interact. energy: -1.036 local terms energy: -247.686232 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: 1.314 (S_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: 172 Temperature: 1.050000 Total energy: -762.802736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.802736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.229416 (E_RNA) where: Base-Base interactions energy: -524.481 where: short stacking energy: -221.184 Base-Backbone interact. energy: -0.347 local terms energy: -239.401131 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -692.265951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.265951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.277978 (E_RNA) where: Base-Base interactions energy: -456.367 where: short stacking energy: -203.854 Base-Backbone interact. energy: 0.034 local terms energy: -237.945256 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 2.012 (S_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: 172 Temperature: 1.150000 Total energy: -650.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.852173 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -190.772 Base-Backbone interact. energy: -0.885 local terms energy: -206.993414 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -624.349635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.349635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.980083 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -179.958 Base-Backbone interact. energy: 0.854 local terms energy: -198.891947 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -602.767752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806060 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -170.874 Base-Backbone interact. energy: 1.039 local terms energy: -194.648221 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 1.038 (S_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: 172 Temperature: 1.300000 Total energy: -592.475404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.475404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242971 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.057 local terms energy: -182.188430 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -587.676725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723472 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.989 local terms energy: -192.986185 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -806.104113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.104113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.727192 (E_RNA) where: Base-Base interactions energy: -548.197 where: short stacking energy: -227.394 Base-Backbone interact. energy: -0.179 local terms energy: -258.351111 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -799.451668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.451668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.327776 (E_RNA) where: Base-Base interactions energy: -559.403 where: short stacking energy: -245.454 Base-Backbone interact. energy: -0.187 local terms energy: -240.737896 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -788.082739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.082739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.116115 (E_RNA) where: Base-Base interactions energy: -538.281 where: short stacking energy: -222.476 Base-Backbone interact. energy: 0.171 local terms energy: -251.006603 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -761.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.678667 (E_RNA) where: Base-Base interactions energy: -515.823 where: short stacking energy: -218.818 Base-Backbone interact. energy: -0.755 local terms energy: -248.100347 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -670.408596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.408596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.512791 (E_RNA) where: Base-Base interactions energy: -455.765 where: short stacking energy: -206.034 Base-Backbone interact. energy: -0.614 local terms energy: -217.133855 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. 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: -688.629665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.629665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.358346 (E_RNA) where: Base-Base interactions energy: -456.712 where: short stacking energy: -193.860 Base-Backbone interact. energy: -0.744 local terms energy: -231.902110 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -621.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.719324 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -160.824 Base-Backbone interact. energy: 0.923 local terms energy: -211.670315 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -608.517964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013929 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -163.528 Base-Backbone interact. energy: -1.039 local terms energy: -218.999953 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -627.942435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.942435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.083642 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -192.080 Base-Backbone interact. energy: 2.987 local terms energy: -213.385187 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -580.107689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028858 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.849 local terms energy: -196.910696 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -822.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.317157 (E_RNA) where: Base-Base interactions energy: -560.485 where: short stacking energy: -245.999 Base-Backbone interact. energy: -0.583 local terms energy: -262.248846 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -786.325911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.325911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.497478 (E_RNA) where: Base-Base interactions energy: -527.986 where: short stacking energy: -231.044 Base-Backbone interact. energy: -0.925 local terms energy: -258.586087 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -75.458 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -784.900816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.900816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.981414 (E_RNA) where: Base-Base interactions energy: -535.151 where: short stacking energy: -222.410 Base-Backbone interact. energy: -0.123 local terms energy: -250.707116 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -742.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.666849 (E_RNA) where: Base-Base interactions energy: -509.284 where: short stacking energy: -215.437 Base-Backbone interact. energy: 0.629 local terms energy: -235.011824 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -705.443519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.443519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.525050 (E_RNA) where: Base-Base interactions energy: -494.601 where: short stacking energy: -210.919 Base-Backbone interact. energy: -1.752 local terms energy: -210.171799 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -682.148643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.148643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.318394 (E_RNA) where: Base-Base interactions energy: -482.748 where: short stacking energy: -216.206 Base-Backbone interact. energy: -0.435 local terms energy: -200.135807 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -642.195733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.195733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.819485 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -178.475 Base-Backbone interact. energy: -0.195 local terms energy: -217.060752 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -634.633068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.633068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.738524 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -175.830 Base-Backbone interact. energy: -2.109 local terms energy: -207.465248 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -577.219020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508751 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.929 local terms energy: -180.696663 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -565.471071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708908 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.425 local terms energy: -186.580906 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -824.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.812971 (E_RNA) where: Base-Base interactions energy: -559.906 where: short stacking energy: -238.608 Base-Backbone interact. energy: -1.576 local terms energy: -263.330985 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -817.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.773789 (E_RNA) where: Base-Base interactions energy: -558.932 where: short stacking energy: -240.722 Base-Backbone interact. energy: 1.247 local terms energy: -261.089335 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. 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: -773.248906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.248906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.966385 (E_RNA) where: Base-Base interactions energy: -512.395 where: short stacking energy: -222.572 Base-Backbone interact. energy: -0.786 local terms energy: -260.786172 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -752.583682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.583682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.146352 (E_RNA) where: Base-Base interactions energy: -510.447 where: short stacking energy: -219.240 Base-Backbone interact. energy: -1.215 local terms energy: -243.484173 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -706.040482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.040482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.047063 (E_RNA) where: Base-Base interactions energy: -467.949 where: short stacking energy: -195.344 Base-Backbone interact. energy: 0.876 local terms energy: -240.973875 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -665.873308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.873308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.032420 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -197.670 Base-Backbone interact. energy: -0.526 local terms energy: -232.763388 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -638.063081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.063081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.662773 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -189.465 Base-Backbone interact. energy: -0.059 local terms energy: -217.594378 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -619.510497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.510497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.400577 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -185.089 Base-Backbone interact. energy: 2.749 local terms energy: -213.994131 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -613.407888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.407888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.742344 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.519 local terms energy: -213.853497 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -544.904194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.554584 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -154.799 Base-Backbone interact. energy: 2.935 local terms energy: -178.343360 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -819.784987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.784987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.346205 (E_RNA) where: Base-Base interactions energy: -561.966 where: short stacking energy: -234.420 Base-Backbone interact. energy: -2.231 local terms energy: -257.149035 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -817.941425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.941425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.828748 (E_RNA) where: Base-Base interactions energy: -552.248 where: short stacking energy: -234.476 Base-Backbone interact. energy: -1.167 local terms energy: -266.413456 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. 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: -721.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.447711 (E_RNA) where: Base-Base interactions energy: -477.803 where: short stacking energy: -208.922 Base-Backbone interact. energy: -0.394 local terms energy: -244.251038 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -737.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.006286 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -213.348 Base-Backbone interact. energy: 1.035 local terms energy: -228.425831 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -712.223356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.223356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.630679 (E_RNA) where: Base-Base interactions energy: -485.697 where: short stacking energy: -212.365 Base-Backbone interact. energy: 0.800 local terms energy: -228.733534 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -656.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.597396 (E_RNA) where: Base-Base interactions energy: -452.490 where: short stacking energy: -197.689 Base-Backbone interact. energy: -0.502 local terms energy: -205.605482 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -625.453539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.453539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.217682 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -171.492 Base-Backbone interact. energy: -1.223 local terms energy: -213.986199 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -588.858353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630461 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.929 local terms energy: -194.307165 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -563.301530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710240 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -157.786 Base-Backbone interact. energy: -1.079 local terms energy: -194.219039 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -570.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100074 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.415 local terms energy: -198.424938 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -828.550446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.550446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.500757 (E_RNA) where: Base-Base interactions energy: -566.305 where: short stacking energy: -234.015 Base-Backbone interact. energy: -0.328 local terms energy: -262.867861 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -801.147131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.147131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.928138 (E_RNA) where: Base-Base interactions energy: -564.469 where: short stacking energy: -226.212 Base-Backbone interact. energy: -1.637 local terms energy: -235.822690 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -748.882236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.882236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.544263 (E_RNA) where: Base-Base interactions energy: -509.413 where: short stacking energy: -213.914 Base-Backbone interact. energy: -0.126 local terms energy: -241.005775 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -754.636310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.636310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.999500 (E_RNA) where: Base-Base interactions energy: -516.622 where: short stacking energy: -216.843 Base-Backbone interact. energy: -0.920 local terms energy: -239.457918 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -72.559 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -702.590830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.590830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.793536 (E_RNA) where: Base-Base interactions energy: -472.359 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.297 local terms energy: -230.138214 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -667.144028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.144028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.599635 (E_RNA) where: Base-Base interactions energy: -457.515 where: short stacking energy: -191.824 Base-Backbone interact. energy: -0.223 local terms energy: -211.861160 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -620.203012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.203012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.073666 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -195.699 Base-Backbone interact. energy: 0.104 local terms energy: -195.673763 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -600.295368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.295368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631276 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.344 local terms energy: -185.449552 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -565.605215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446755 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.108 local terms energy: -178.020903 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -587.969387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881612 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.494 local terms energy: -187.219016 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -824.737437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.737437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.245348 (E_RNA) where: Base-Base interactions energy: -565.789 where: short stacking energy: -249.008 Base-Backbone interact. energy: -1.791 local terms energy: -258.665722 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -819.889457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.889457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.606343 (E_RNA) where: Base-Base interactions energy: -571.967 where: short stacking energy: -233.619 Base-Backbone interact. energy: -0.870 local terms energy: -247.769791 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -801.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.938535 (E_RNA) where: Base-Base interactions energy: -552.512 where: short stacking energy: -224.390 Base-Backbone interact. energy: -0.593 local terms energy: -249.832914 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -750.012751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.012751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.566831 (E_RNA) where: Base-Base interactions energy: -514.114 where: short stacking energy: -226.263 Base-Backbone interact. energy: 0.485 local terms energy: -237.938353 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -703.053383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.053383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.504277 (E_RNA) where: Base-Base interactions energy: -471.399 where: short stacking energy: -205.450 Base-Backbone interact. energy: -0.439 local terms energy: -232.666782 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -631.567371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.567371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.476881 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -191.181 Base-Backbone interact. energy: -0.441 local terms energy: -218.827317 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -616.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.998743 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -179.043 Base-Backbone interact. energy: 0.192 local terms energy: -199.294142 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -632.799703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.799703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.439692 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.161 local terms energy: -206.967380 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -590.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884129 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -160.480 Base-Backbone interact. energy: 1.992 local terms energy: -207.178711 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -589.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515940 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -168.672 Base-Backbone interact. energy: -1.259 local terms energy: -178.457161 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -823.822231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.822231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.985833 (E_RNA) where: Base-Base interactions energy: -550.703 where: short stacking energy: -236.955 Base-Backbone interact. energy: -0.316 local terms energy: -272.965976 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -813.872667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.872667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.043235 (E_RNA) where: Base-Base interactions energy: -554.923 where: short stacking energy: -229.283 Base-Backbone interact. energy: -1.495 local terms energy: -258.624778 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -772.041129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.041129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.934828 (E_RNA) where: Base-Base interactions energy: -529.515 where: short stacking energy: -218.167 Base-Backbone interact. energy: -0.168 local terms energy: -243.252426 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -751.644279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.644279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.234631 (E_RNA) where: Base-Base interactions energy: -518.385 where: short stacking energy: -209.262 Base-Backbone interact. energy: -0.149 local terms energy: -233.700023 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -710.997659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.997659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.631654 (E_RNA) where: Base-Base interactions energy: -477.714 where: short stacking energy: -197.579 Base-Backbone interact. energy: -0.994 local terms energy: -233.923352 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -644.480397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.480397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.980963 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -186.622 Base-Backbone interact. energy: -0.668 local terms energy: -216.330909 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -621.076725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.076725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094391 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -174.183 Base-Backbone interact. energy: 0.516 local terms energy: -218.496950 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -614.580497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.580497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.781228 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -187.235 Base-Backbone interact. energy: -0.992 local terms energy: -194.489198 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -610.251483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.251483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871359 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -168.101 Base-Backbone interact. energy: 3.177 local terms energy: -198.883603 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -573.309125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613967 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -166.775 Base-Backbone interact. energy: -1.454 local terms energy: -193.556503 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. 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: -826.727813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.727813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.576880 (E_RNA) where: Base-Base interactions energy: -556.190 where: short stacking energy: -233.373 Base-Backbone interact. energy: -2.493 local terms energy: -269.894292 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -806.213627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.213627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.937285 (E_RNA) where: Base-Base interactions energy: -548.159 where: short stacking energy: -219.106 Base-Backbone interact. energy: -0.747 local terms energy: -259.031545 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. 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: -787.466174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.466174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.610479 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -223.496 Base-Backbone interact. energy: -1.023 local terms energy: -243.443062 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -770.186750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.186750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.528741 (E_RNA) where: Base-Base interactions energy: -530.111 where: short stacking energy: -220.161 Base-Backbone interact. energy: -0.709 local terms energy: -240.708722 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -741.018700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.018700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.781591 (E_RNA) where: Base-Base interactions energy: -519.666 where: short stacking energy: -228.152 Base-Backbone interact. energy: -0.589 local terms energy: -221.526604 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -644.534764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.534764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.351078 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -184.582 Base-Backbone interact. energy: -0.696 local terms energy: -199.502823 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -665.411662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.411662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.957748 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -189.850 Base-Backbone interact. energy: 0.174 local terms energy: -226.225783 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -608.108270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668160 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.941 local terms energy: -215.155526 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -593.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764900 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -178.631 Base-Backbone interact. energy: 0.590 local terms energy: -197.257673 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 2.116 (S_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: 180 Temperature: 1.350000 Total energy: -584.258655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.258655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594155 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.350 local terms energy: -197.795728 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -814.279987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.279987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.722782 (E_RNA) where: Base-Base interactions energy: -560.296 where: short stacking energy: -240.961 Base-Backbone interact. energy: -0.940 local terms energy: -253.486945 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -817.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.988882 (E_RNA) where: Base-Base interactions energy: -560.928 where: short stacking energy: -245.536 Base-Backbone interact. energy: 0.891 local terms energy: -257.951837 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -73.696 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -784.743147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.743147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.034046 (E_RNA) where: Base-Base interactions energy: -550.649 where: short stacking energy: -222.317 Base-Backbone interact. energy: 2.998 local terms energy: -239.382375 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -775.947576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.947576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.594493 (E_RNA) where: Base-Base interactions energy: -540.455 where: short stacking energy: -213.555 Base-Backbone interact. energy: -2.765 local terms energy: -234.375223 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -739.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.506370 (E_RNA) where: Base-Base interactions energy: -513.686 where: short stacking energy: -214.298 Base-Backbone interact. energy: -0.064 local terms energy: -226.756872 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -642.332887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.332887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.492005 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -187.419 Base-Backbone interact. energy: -0.925 local terms energy: -227.068968 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -632.391374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.391374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.763576 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -186.977 Base-Backbone interact. energy: -0.269 local terms energy: -207.177976 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 2.372 (S_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: 181 Temperature: 1.250000 Total energy: -601.939092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867043 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.613 local terms energy: -210.594804 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -639.037198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.037198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.445815 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -197.942 Base-Backbone interact. energy: 1.757 local terms energy: -208.991827 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -576.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111023 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -162.759 Base-Backbone interact. energy: 0.310 local terms energy: -175.270446 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -818.194466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.194466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.525967 (E_RNA) where: Base-Base interactions energy: -573.799 where: short stacking energy: -246.995 Base-Backbone interact. energy: -0.158 local terms energy: -244.568897 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -802.383368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.383368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.180815 (E_RNA) where: Base-Base interactions energy: -551.109 where: short stacking energy: -230.463 Base-Backbone interact. energy: -0.113 local terms energy: -252.958861 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: 1.797 (S_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: 182 Temperature: 1.000000 Total energy: -793.842922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.842922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.290809 (E_RNA) where: Base-Base interactions energy: -541.770 where: short stacking energy: -221.306 Base-Backbone interact. energy: -0.231 local terms energy: -253.290300 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. 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: -767.361192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.361192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.671978 (E_RNA) where: Base-Base interactions energy: -522.071 where: short stacking energy: -212.373 Base-Backbone interact. energy: 0.564 local terms energy: -247.165270 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -746.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.481110 (E_RNA) where: Base-Base interactions energy: -509.284 where: short stacking energy: -201.614 Base-Backbone interact. energy: -0.233 local terms energy: -237.964260 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -647.498804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.498804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.819496 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -182.714 Base-Backbone interact. energy: -1.101 local terms energy: -209.158752 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 1.321 (S_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: 182 Temperature: 1.200000 Total energy: -628.591590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.591590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.682546 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -169.547 Base-Backbone interact. energy: -2.057 local terms energy: -215.662889 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -645.554024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.554024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.584405 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -176.716 Base-Backbone interact. energy: -1.365 local terms energy: -209.413532 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -593.943185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393860 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -162.599 Base-Backbone interact. energy: 1.250 local terms energy: -186.227433 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 1.451 (S_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: 182 Temperature: 1.350000 Total energy: -574.204230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777857 (E_RNA) where: Base-Base interactions energy: -371.927 where: short stacking energy: -156.042 Base-Backbone interact. energy: 0.122 local terms energy: -203.973320 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -829.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.614552 (E_RNA) where: Base-Base interactions energy: -562.916 where: short stacking energy: -246.186 Base-Backbone interact. energy: -0.730 local terms energy: -265.968795 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -805.937684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.937684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.910668 (E_RNA) where: Base-Base interactions energy: -561.551 where: short stacking energy: -239.489 Base-Backbone interact. energy: -0.507 local terms energy: -244.852525 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -787.688097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.688097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.779177 (E_RNA) where: Base-Base interactions energy: -530.955 where: short stacking energy: -219.725 Base-Backbone interact. energy: -1.473 local terms energy: -256.351374 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -764.442131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.442131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.231367 (E_RNA) where: Base-Base interactions energy: -524.257 where: short stacking energy: -207.032 Base-Backbone interact. energy: -0.923 local terms energy: -241.051258 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -729.696806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.696806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.081576 (E_RNA) where: Base-Base interactions energy: -503.492 where: short stacking energy: -223.805 Base-Backbone interact. energy: 0.126 local terms energy: -227.715970 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -640.370576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.370576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006243 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -168.583 Base-Backbone interact. energy: -1.002 local terms energy: -216.615956 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -625.828910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.511648 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -186.640 Base-Backbone interact. energy: -0.493 local terms energy: -201.945181 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -641.495272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.495272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.611314 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.037 local terms energy: -212.428060 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -631.500597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.500597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.340421 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.335 local terms energy: -217.600288 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -581.580273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661484 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -164.845 Base-Backbone interact. energy: -1.883 local terms energy: -175.657404 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -831.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.961299 (E_RNA) where: Base-Base interactions energy: -574.342 where: short stacking energy: -232.462 Base-Backbone interact. energy: -0.569 local terms energy: -258.049957 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -812.605217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.605217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.530654 (E_RNA) where: Base-Base interactions energy: -556.058 where: short stacking energy: -238.780 Base-Backbone interact. energy: -1.499 local terms energy: -257.973878 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: 2.925 (S_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: 184 Temperature: 1.000000 Total energy: -804.197319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.197319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.246468 (E_RNA) where: Base-Base interactions energy: -540.707 where: short stacking energy: -237.338 Base-Backbone interact. energy: -0.372 local terms energy: -264.167459 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -770.975696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.975696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.350409 (E_RNA) where: Base-Base interactions energy: -525.307 where: short stacking energy: -218.572 Base-Backbone interact. energy: -1.595 local terms energy: -245.447809 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -712.577861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.577861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.921402 (E_RNA) where: Base-Base interactions energy: -473.388 where: short stacking energy: -206.390 Base-Backbone interact. energy: -1.211 local terms energy: -240.322911 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -641.255664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.255664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.992277 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -178.620 Base-Backbone interact. energy: -0.611 local terms energy: -216.021446 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -627.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.332592 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -182.551 Base-Backbone interact. energy: -0.600 local terms energy: -192.584102 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -620.646750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.646750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214675 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -183.880 Base-Backbone interact. energy: -0.119 local terms energy: -204.794897 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -620.804905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.804905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.465492 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -182.371 Base-Backbone interact. energy: -0.770 local terms energy: -202.864366 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -572.756556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150667 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.556 local terms energy: -187.462687 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -838.784230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.784230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.459555 (E_RNA) where: Base-Base interactions energy: -569.424 where: short stacking energy: -234.373 Base-Backbone interact. energy: -2.074 local terms energy: -267.961162 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -820.327879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.327879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.979217 (E_RNA) where: Base-Base interactions energy: -563.999 where: short stacking energy: -245.443 Base-Backbone interact. energy: -0.537 local terms energy: -257.443063 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: 1.651 (S_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: 185 Temperature: 1.000000 Total energy: -809.801344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.801344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.467090 (E_RNA) where: Base-Base interactions energy: -562.897 where: short stacking energy: -236.804 Base-Backbone interact. energy: -0.999 local terms energy: -246.570950 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -72.402 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -713.812188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.812188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.764248 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -214.258 Base-Backbone interact. energy: -0.470 local terms energy: -226.402149 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -728.205217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.205217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.929555 (E_RNA) where: Base-Base interactions energy: -505.785 where: short stacking energy: -214.376 Base-Backbone interact. energy: -0.431 local terms energy: -223.713852 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 1.724 (S_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: 185 Temperature: 1.150000 Total energy: -651.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.100813 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -184.192 Base-Backbone interact. energy: -1.138 local terms energy: -225.186978 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -632.637516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.637516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.063827 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.822 local terms energy: -218.148065 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -619.214683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.214683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.953082 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.353 local terms energy: -199.243775 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -600.422145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008037 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.390 local terms energy: -197.746791 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -590.429773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967773 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -157.184 Base-Backbone interact. energy: 2.043 local terms energy: -197.308488 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -826.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.189169 (E_RNA) where: Base-Base interactions energy: -565.004 where: short stacking energy: -241.597 Base-Backbone interact. energy: 0.306 local terms energy: -262.491555 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -814.169255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.169255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.746548 (E_RNA) where: Base-Base interactions energy: -543.112 where: short stacking energy: -234.648 Base-Backbone interact. energy: -0.174 local terms energy: -272.460483 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -807.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.259405 (E_RNA) where: Base-Base interactions energy: -557.261 where: short stacking energy: -244.774 Base-Backbone interact. energy: 0.371 local terms energy: -252.369349 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -739.999528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.999528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.667949 (E_RNA) where: Base-Base interactions energy: -524.645 where: short stacking energy: -211.034 Base-Backbone interact. energy: -1.241 local terms energy: -215.782274 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: 1.668 (S_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: 186 Temperature: 1.100000 Total energy: -732.850797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.850797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.248429 (E_RNA) where: Base-Base interactions energy: -508.952 where: short stacking energy: -212.639 Base-Backbone interact. energy: -1.845 local terms energy: -222.452160 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -670.628097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.628097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.871531 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -182.022 Base-Backbone interact. energy: 0.811 local terms energy: -223.045796 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -624.067150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.067150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.125902 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.321 local terms energy: -213.001283 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 4.059 (S_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: 186 Temperature: 1.250000 Total energy: -632.528265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.528265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.868893 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.254 local terms energy: -215.028961 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -598.053255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202859 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -179.137 Base-Backbone interact. energy: 1.828 local terms energy: -212.179461 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -590.875793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171642 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.287 local terms energy: -192.542134 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -818.974852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.974852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.315341 (E_RNA) where: Base-Base interactions energy: -561.963 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.173 local terms energy: -258.179359 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -818.504275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.504275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.921906 (E_RNA) where: Base-Base interactions energy: -554.564 where: short stacking energy: -224.206 Base-Backbone interact. energy: 0.037 local terms energy: -266.394509 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 2.418 (S_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: 187 Temperature: 1.000000 Total energy: -796.981128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.981128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.216872 (E_RNA) where: Base-Base interactions energy: -546.535 where: short stacking energy: -242.226 Base-Backbone interact. energy: -1.168 local terms energy: -250.514037 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -744.703228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.703228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.841618 (E_RNA) where: Base-Base interactions energy: -513.931 where: short stacking energy: -199.930 Base-Backbone interact. energy: -1.053 local terms energy: -231.857571 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -736.647169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.647169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.964226 (E_RNA) where: Base-Base interactions energy: -506.000 where: short stacking energy: -212.907 Base-Backbone interact. energy: -1.358 local terms energy: -230.606346 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -651.814818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.814818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.498687 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -184.319 Base-Backbone interact. energy: -0.786 local terms energy: -219.367767 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -645.504594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.504594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.910016 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -194.456 Base-Backbone interact. energy: -1.288 local terms energy: -226.937164 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: 1.405 (S_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: 187 Temperature: 1.250000 Total energy: -627.499550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.418989 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -196.964 Base-Backbone interact. energy: -1.185 local terms energy: -208.231344 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -599.183284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665978 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.453 local terms energy: -200.042328 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -579.417129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697172 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.816 local terms energy: -183.357516 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -820.854639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.854639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.434628 (E_RNA) where: Base-Base interactions energy: -566.614 where: short stacking energy: -248.175 Base-Backbone interact. energy: -1.225 local terms energy: -254.595402 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -809.986984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.986984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.208351 (E_RNA) where: Base-Base interactions energy: -560.437 where: short stacking energy: -246.506 Base-Backbone interact. energy: -2.174 local terms energy: -248.597064 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -75.850 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -802.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.250979 (E_RNA) where: Base-Base interactions energy: -567.329 where: short stacking energy: -226.800 Base-Backbone interact. energy: -0.988 local terms energy: -234.934829 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -770.068353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.068353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.144391 (E_RNA) where: Base-Base interactions energy: -524.386 where: short stacking energy: -201.361 Base-Backbone interact. energy: -1.594 local terms energy: -245.164996 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -744.922521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.922521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.883847 (E_RNA) where: Base-Base interactions energy: -504.053 where: short stacking energy: -203.241 Base-Backbone interact. energy: -1.282 local terms energy: -240.548499 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -632.464105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.464105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.675067 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -193.423 Base-Backbone interact. energy: -0.725 local terms energy: -190.269889 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -623.494900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.494900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.876074 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -196.586 Base-Backbone interact. energy: -0.190 local terms energy: -207.470639 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -611.303234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.303234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.430137 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -176.608 Base-Backbone interact. energy: 2.778 local terms energy: -206.060957 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -597.289627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.927498 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.229 local terms energy: -190.601387 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 1.638 (S_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: 188 Temperature: 1.350000 Total energy: -597.694967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.431177 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -163.168 Base-Backbone interact. energy: 3.957 local terms energy: -207.592720 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -820.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.045676 (E_RNA) where: Base-Base interactions energy: -565.575 where: short stacking energy: -228.763 Base-Backbone interact. energy: -1.289 local terms energy: -256.181527 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -817.338771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.338771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.551565 (E_RNA) where: Base-Base interactions energy: -570.546 where: short stacking energy: -240.212 Base-Backbone interact. energy: -0.747 local terms energy: -247.258404 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -807.431676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.431676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.773789 (E_RNA) where: Base-Base interactions energy: -557.009 where: short stacking energy: -229.247 Base-Backbone interact. energy: 0.380 local terms energy: -252.145171 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -769.588313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.588313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.294171 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.542 local terms energy: -251.807464 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -760.749434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.749434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.688669 (E_RNA) where: Base-Base interactions energy: -524.094 where: short stacking energy: -219.458 Base-Backbone interact. energy: -1.538 local terms energy: -238.057232 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -655.286323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.286323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.260943 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -189.225 Base-Backbone interact. energy: -2.392 local terms energy: -228.134868 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -617.934020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.934020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.549097 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -183.988 Base-Backbone interact. energy: -0.850 local terms energy: -198.228916 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -622.330618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.330618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.852035 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -172.005 Base-Backbone interact. energy: -1.041 local terms energy: -218.443091 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -615.047696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.688455 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -174.496 Base-Backbone interact. energy: -1.000 local terms energy: -180.632627 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -579.154511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268659 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.449 local terms energy: -177.743043 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. 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: -840.196681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.196681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.189343 (E_RNA) where: Base-Base interactions energy: -561.692 where: short stacking energy: -248.058 Base-Backbone interact. energy: -1.035 local terms energy: -278.462360 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -808.009513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.009513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.406351 (E_RNA) where: Base-Base interactions energy: -555.371 where: short stacking energy: -231.220 Base-Backbone interact. energy: -0.638 local terms energy: -252.396549 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -71.900 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -807.845548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.845548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.854513 (E_RNA) where: Base-Base interactions energy: -560.583 where: short stacking energy: -237.864 Base-Backbone interact. energy: 1.125 local terms energy: -249.396839 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -769.023610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.685685 (E_RNA) where: Base-Base interactions energy: -526.892 where: short stacking energy: -219.771 Base-Backbone interact. energy: -0.876 local terms energy: -241.916920 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -756.901889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.901889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.761967 (E_RNA) where: Base-Base interactions energy: -512.935 where: short stacking energy: -220.005 Base-Backbone interact. energy: 0.497 local terms energy: -245.323729 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -670.465467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.465467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.065511 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -197.679 Base-Backbone interact. energy: 0.219 local terms energy: -232.116606 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: 2.600 (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: 190 Temperature: 1.200000 Total energy: -635.605777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.605777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914904 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.925 local terms energy: -211.108000 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -650.693432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.693432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.026513 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -186.661 Base-Backbone interact. energy: 2.237 local terms energy: -217.603827 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -583.205033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191741 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.674 local terms energy: -189.989683 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -586.421513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262401 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -171.380 Base-Backbone interact. energy: 0.839 local terms energy: -198.419871 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -843.775029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.775029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.215107 (E_RNA) where: Base-Base interactions energy: -581.614 where: short stacking energy: -230.678 Base-Backbone interact. energy: -0.614 local terms energy: -262.987192 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -74.379 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -821.837667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.837667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.429228 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -226.486 Base-Backbone interact. energy: -0.876 local terms energy: -248.469429 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -778.180337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.180337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.165178 (E_RNA) where: Base-Base interactions energy: -532.179 where: short stacking energy: -239.372 Base-Backbone interact. energy: -0.808 local terms energy: -247.178493 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -752.045451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.045451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.090926 (E_RNA) where: Base-Base interactions energy: -510.300 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.473 local terms energy: -242.317133 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -724.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.206081 (E_RNA) where: Base-Base interactions energy: -519.805 where: short stacking energy: -218.469 Base-Backbone interact. energy: -0.527 local terms energy: -204.873583 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -652.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.229211 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -188.560 Base-Backbone interact. energy: -1.048 local terms energy: -210.709153 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -624.867360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.867360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.103099 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -174.404 Base-Backbone interact. energy: 0.765 local terms energy: -208.967639 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -622.800208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.776548 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -191.684 Base-Backbone interact. energy: -2.349 local terms energy: -184.341626 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -618.821925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.821925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.890859 (E_RNA) where: Base-Base interactions energy: -422.597 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.435 local terms energy: -196.858913 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -595.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924757 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -168.878 Base-Backbone interact. energy: 1.446 local terms energy: -198.856025 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -836.702486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.702486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.326394 (E_RNA) where: Base-Base interactions energy: -587.335 where: short stacking energy: -248.653 Base-Backbone interact. energy: -0.844 local terms energy: -249.147402 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -76.677 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -797.363328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.363328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.408058 (E_RNA) where: Base-Base interactions energy: -555.968 where: short stacking energy: -237.590 Base-Backbone interact. energy: -0.492 local terms energy: -242.948498 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: 2.045 (S_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: 192 Temperature: 1.000000 Total energy: -767.306657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.306657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.761736 (E_RNA) where: Base-Base interactions energy: -516.951 where: short stacking energy: -199.746 Base-Backbone interact. energy: 0.010 local terms energy: -251.821039 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -765.492890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.492890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.664297 (E_RNA) where: Base-Base interactions energy: -526.832 where: short stacking energy: -218.065 Base-Backbone interact. energy: -0.800 local terms energy: -240.031886 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -748.931151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.931151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.036921 (E_RNA) where: Base-Base interactions energy: -518.216 where: short stacking energy: -212.280 Base-Backbone interact. energy: 1.700 local terms energy: -233.521044 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -654.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.839094 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -205.831 Base-Backbone interact. energy: 0.535 local terms energy: -225.465010 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -646.529315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.529315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.139715 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -193.458 Base-Backbone interact. energy: -0.020 local terms energy: -216.930824 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -605.125758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400862 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.648 local terms energy: -205.968562 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -616.968894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.968894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.703930 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -180.365 Base-Backbone interact. energy: -0.140 local terms energy: -196.955272 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -587.783056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057158 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.390 local terms energy: -188.971040 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -839.924588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.924588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.150101 (E_RNA) where: Base-Base interactions energy: -569.678 where: short stacking energy: -260.410 Base-Backbone interact. energy: -0.295 local terms energy: -271.176674 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -82.147 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -804.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.521579 (E_RNA) where: Base-Base interactions energy: -560.800 where: short stacking energy: -233.562 Base-Backbone interact. energy: -0.364 local terms energy: -244.358057 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -795.003065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.003065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.992930 (E_RNA) where: Base-Base interactions energy: -553.120 where: short stacking energy: -225.989 Base-Backbone interact. energy: -1.502 local terms energy: -241.371345 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -68.889 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -763.151951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.151951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.838619 (E_RNA) where: Base-Base interactions energy: -515.819 where: short stacking energy: -223.465 Base-Backbone interact. energy: -1.278 local terms energy: -246.742016 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -767.533280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.533280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.581786 (E_RNA) where: Base-Base interactions energy: -524.026 where: short stacking energy: -215.707 Base-Backbone interact. energy: -0.229 local terms energy: -244.326641 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -662.803024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.803024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.975653 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -201.005 Base-Backbone interact. energy: -1.598 local terms energy: -218.399537 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -629.794957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.794957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.137540 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -167.218 Base-Backbone interact. energy: -2.438 local terms energy: -226.194587 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -616.212571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190010 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -188.465 Base-Backbone interact. energy: -0.285 local terms energy: -193.724216 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.977 (S_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: 193 Temperature: 1.300000 Total energy: -584.863648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641134 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.279 local terms energy: -201.449506 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -556.107284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286572 (E_RNA) where: Base-Base interactions energy: -346.601 where: short stacking energy: -143.896 Base-Backbone interact. energy: 0.142 local terms energy: -213.826852 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. 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: -824.706011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.706011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.020771 (E_RNA) where: Base-Base interactions energy: -575.100 where: short stacking energy: -243.902 Base-Backbone interact. energy: -0.754 local terms energy: -250.166689 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -71.657 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -812.143909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.143909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.979125 (E_RNA) where: Base-Base interactions energy: -571.199 where: short stacking energy: -235.883 Base-Backbone interact. energy: -0.736 local terms energy: -241.044279 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -779.855968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.855968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.512184 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -223.074 Base-Backbone interact. energy: 4.091 local terms energy: -242.329917 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -765.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.530432 (E_RNA) where: Base-Base interactions energy: -522.576 where: short stacking energy: -221.444 Base-Backbone interact. energy: -1.214 local terms energy: -242.740649 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -766.587157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.587157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.209854 (E_RNA) where: Base-Base interactions energy: -533.358 where: short stacking energy: -223.067 Base-Backbone interact. energy: -0.674 local terms energy: -233.178419 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -70.460 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -651.801066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.801066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.658915 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -197.223 Base-Backbone interact. energy: 0.768 local terms energy: -227.824895 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 1.858 (S_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: 194 Temperature: 1.200000 Total energy: -635.905278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.905278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.512562 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -171.505 Base-Backbone interact. energy: 1.606 local terms energy: -210.759140 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -622.664585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.664585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033875 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.543 local terms energy: -205.648847 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -587.693948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.693948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665961 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.274 local terms energy: -197.741153 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 3.972 (S_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: 194 Temperature: 1.350000 Total energy: -560.919771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378540 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.789 local terms energy: -195.082759 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -843.508598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.508598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.725410 (E_RNA) where: Base-Base interactions energy: -572.077 where: short stacking energy: -240.791 Base-Backbone interact. energy: -0.274 local terms energy: -272.374673 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -805.865548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.865548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.594146 (E_RNA) where: Base-Base interactions energy: -549.535 where: short stacking energy: -242.957 Base-Backbone interact. energy: -0.347 local terms energy: -257.711959 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -79.200 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -782.681973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.681973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.786271 (E_RNA) where: Base-Base interactions energy: -539.847 where: short stacking energy: -227.638 Base-Backbone interact. energy: 0.138 local terms energy: -245.077298 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -71.855 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -792.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.974584 (E_RNA) where: Base-Base interactions energy: -544.606 where: short stacking energy: -225.902 Base-Backbone interact. energy: -0.901 local terms energy: -248.467066 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -748.004815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.004815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.798266 (E_RNA) where: Base-Base interactions energy: -508.512 where: short stacking energy: -219.626 Base-Backbone interact. energy: 0.255 local terms energy: -240.540753 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -649.363916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.363916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.889673 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -187.036 Base-Backbone interact. energy: 1.478 local terms energy: -213.573551 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -619.813808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.813808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072316 (E_RNA) where: Base-Base interactions energy: -405.322 where: short stacking energy: -161.513 Base-Backbone interact. energy: -1.434 local terms energy: -215.316617 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -601.778333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216878 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -178.388 Base-Backbone interact. energy: -0.572 local terms energy: -201.101113 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -586.185596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627229 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -167.019 Base-Backbone interact. energy: 0.313 local terms energy: -173.695724 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -570.736918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524452 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.330 local terms energy: -161.457516 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -816.944367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.944367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.099714 (E_RNA) where: Base-Base interactions energy: -554.894 where: short stacking energy: -229.971 Base-Backbone interact. energy: -0.516 local terms energy: -263.690312 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -818.249714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.249714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.359072 (E_RNA) where: Base-Base interactions energy: -543.642 where: short stacking energy: -228.707 Base-Backbone interact. energy: -1.109 local terms energy: -274.608463 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -786.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.905679 (E_RNA) where: Base-Base interactions energy: -539.389 where: short stacking energy: -218.559 Base-Backbone interact. energy: -0.387 local terms energy: -248.129281 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -780.527790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.801819 (E_RNA) where: Base-Base interactions energy: -544.457 where: short stacking energy: -235.056 Base-Backbone interact. energy: 2.731 local terms energy: -241.076244 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -75.418 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -718.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.779956 (E_RNA) where: Base-Base interactions energy: -512.326 where: short stacking energy: -223.745 Base-Backbone interact. energy: 1.542 local terms energy: -209.995878 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -644.997126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.997126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.025483 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -196.098 Base-Backbone interact. energy: 1.285 local terms energy: -217.994194 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -625.169116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.169116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.898227 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -164.544 Base-Backbone interact. energy: 2.975 local terms energy: -212.884361 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -614.287023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.287023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.430573 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -175.680 Base-Backbone interact. energy: 2.528 local terms energy: -200.117996 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 3.144 (S_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: 196 Temperature: 1.300000 Total energy: -587.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929671 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -169.917 Base-Backbone interact. energy: 2.889 local terms energy: -201.778994 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -589.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295486 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -152.395 Base-Backbone interact. energy: -1.864 local terms energy: -200.004698 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -822.963782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.963782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.854198 (E_RNA) where: Base-Base interactions energy: -568.671 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.032 local terms energy: -257.151375 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: 2.890 (S_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: 197 Temperature: 0.950000 Total energy: -793.055751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.055751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.890995 (E_RNA) where: Base-Base interactions energy: -535.635 where: short stacking energy: -221.074 Base-Backbone interact. energy: -1.183 local terms energy: -258.072186 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -829.615909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.615909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.136057 (E_RNA) where: Base-Base interactions energy: -580.048 where: short stacking energy: -246.742 Base-Backbone interact. energy: 0.871 local terms energy: -251.958541 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -751.442470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.442470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.935861 (E_RNA) where: Base-Base interactions energy: -524.556 where: short stacking energy: -228.851 Base-Backbone interact. energy: -0.328 local terms energy: -227.052345 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -746.878215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.878215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.759505 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -216.943 Base-Backbone interact. energy: -1.335 local terms energy: -243.698118 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -671.640075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.640075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.394020 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -198.183 Base-Backbone interact. energy: -1.195 local terms energy: -230.932533 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. 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: -637.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.159723 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -191.891 Base-Backbone interact. energy: -1.261 local terms energy: -214.249008 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -613.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.183240 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -163.852 Base-Backbone interact. energy: -1.020 local terms energy: -207.765179 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 4.034 (S_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: 197 Temperature: 1.300000 Total energy: -607.576179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.576179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062813 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.523 local terms energy: -211.193076 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -598.142677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.680244 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.253 local terms energy: -203.344390 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 2.538 (S_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: 198 Temperature: 0.900000 Total energy: -806.929373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.929373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.659291 (E_RNA) where: Base-Base interactions energy: -550.127 where: short stacking energy: -232.869 Base-Backbone interact. energy: -1.676 local terms energy: -255.856730 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -801.559372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.559372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.552534 (E_RNA) where: Base-Base interactions energy: -546.382 where: short stacking energy: -224.035 Base-Backbone interact. energy: 0.378 local terms energy: -256.548491 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -74.451 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -816.442657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.442657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.555625 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -233.488 Base-Backbone interact. energy: -0.899 local terms energy: -250.600216 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -763.922799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.922799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.750389 (E_RNA) where: Base-Base interactions energy: -515.099 where: short stacking energy: -205.963 Base-Backbone interact. energy: 0.713 local terms energy: -250.365140 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -68.399 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -733.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.030103 (E_RNA) where: Base-Base interactions energy: -504.568 where: short stacking energy: -216.848 Base-Backbone interact. energy: -0.308 local terms energy: -229.154183 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -678.465611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.465611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.627699 (E_RNA) where: Base-Base interactions energy: -463.924 where: short stacking energy: -189.068 Base-Backbone interact. energy: -1.163 local terms energy: -214.540910 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -644.438662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.438662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.555753 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.774 local terms energy: -215.889271 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -608.187695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.946086 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.104 local terms energy: -196.495586 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -579.364956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313357 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -169.638 Base-Backbone interact. energy: -1.237 local terms energy: -196.718958 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 3.948 (S_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: 198 Temperature: 1.350000 Total energy: -589.313975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727723 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -159.202 Base-Backbone interact. energy: 1.385 local terms energy: -191.636358 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 2.414 (S_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: 199 Temperature: 0.900000 Total energy: -803.807478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.807478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.195529 (E_RNA) where: Base-Base interactions energy: -548.483 where: short stacking energy: -227.822 Base-Backbone interact. energy: -1.407 local terms energy: -254.305286 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -823.981107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.981107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.763135 (E_RNA) where: Base-Base interactions energy: -572.282 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.312 local terms energy: -252.168958 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -76.854 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -785.938619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.938619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.821913 (E_RNA) where: Base-Base interactions energy: -537.834 where: short stacking energy: -213.159 Base-Backbone interact. energy: -1.201 local terms energy: -247.787323 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -728.132063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.412212 (E_RNA) where: Base-Base interactions energy: -510.491 where: short stacking energy: -208.268 Base-Backbone interact. energy: -0.908 local terms energy: -219.012891 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -721.500525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.500525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.180609 (E_RNA) where: Base-Base interactions energy: -507.641 where: short stacking energy: -222.068 Base-Backbone interact. energy: -0.635 local terms energy: -213.904900 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -648.819262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.819262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.946242 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -185.141 Base-Backbone interact. energy: -0.135 local terms energy: -223.447106 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -638.964741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.964741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016878 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -193.764 Base-Backbone interact. energy: -0.398 local terms energy: -209.737691 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -607.445608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356461 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -183.156 Base-Backbone interact. energy: 0.152 local terms energy: -195.382343 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -622.936507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.936507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.796333 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -178.510 Base-Backbone interact. energy: 2.873 local terms energy: -204.880874 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -587.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782691 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -159.887 Base-Backbone interact. energy: -1.315 local terms energy: -191.273359 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -836.580902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.580902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.823974 (E_RNA) where: Base-Base interactions energy: -576.584 where: short stacking energy: -242.622 Base-Backbone interact. energy: -0.429 local terms energy: -259.811569 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -789.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.404810 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -224.716 Base-Backbone interact. energy: -0.906 local terms energy: -264.939256 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -793.302923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.302923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.284942 (E_RNA) where: Base-Base interactions energy: -553.937 where: short stacking energy: -226.654 Base-Backbone interact. energy: -0.935 local terms energy: -239.413744 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -751.884420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.884420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.646751 (E_RNA) where: Base-Base interactions energy: -517.601 where: short stacking energy: -220.931 Base-Backbone interact. energy: -0.762 local terms energy: -234.283747 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -664.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.304098 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -195.115 Base-Backbone interact. energy: -1.492 local terms energy: -230.298770 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -685.660209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.660209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.338627 (E_RNA) where: Base-Base interactions energy: -470.071 where: short stacking energy: -200.426 Base-Backbone interact. energy: -0.705 local terms energy: -216.563036 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 1.678 (S_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: 200 Temperature: 1.200000 Total energy: -643.840079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.840079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.817448 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -188.055 Base-Backbone interact. energy: 0.669 local terms energy: -216.996677 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -605.218010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037497 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -186.154 Base-Backbone interact. energy: 1.767 local terms energy: -217.793420 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 2.819 (S_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: 200 Temperature: 1.300000 Total energy: -586.692076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925536 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -175.065 Base-Backbone interact. energy: -1.208 local terms energy: -173.961776 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -588.275698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734680 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -171.576 Base-Backbone interact. energy: 2.526 local terms energy: -188.163705 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -843.858061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.858061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.956404 (E_RNA) where: Base-Base interactions energy: -589.828 where: short stacking energy: -240.035 Base-Backbone interact. energy: 0.539 local terms energy: -256.668274 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: 2.098 (S_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: 201 Temperature: 0.950000 Total energy: -787.241803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.241803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.164693 (E_RNA) where: Base-Base interactions energy: -547.797 where: short stacking energy: -222.510 Base-Backbone interact. energy: 3.980 local terms energy: -244.347998 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -794.300188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.300188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.800456 (E_RNA) where: Base-Base interactions energy: -556.304 where: short stacking energy: -240.101 Base-Backbone interact. energy: -0.335 local terms energy: -239.161100 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -754.923356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.923356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.142692 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -235.395 Base-Backbone interact. energy: -1.014 local terms energy: -230.549340 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -664.311004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.521714 (E_RNA) where: Base-Base interactions energy: -454.963 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.023 local terms energy: -209.536166 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -670.268667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.268667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.684927 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.195 local terms energy: -236.002054 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -619.227991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.227991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.792455 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.636 local terms energy: -191.561897 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -592.234775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141729 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.667 local terms energy: -201.153417 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -597.035660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508534 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -168.019 Base-Backbone interact. energy: 0.261 local terms energy: -206.938091 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 1.473 (S_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: 201 Temperature: 1.350000 Total energy: -584.835131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279388 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -178.050 Base-Backbone interact. energy: 1.205 local terms energy: -185.043070 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -844.171683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.171683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.945416 (E_RNA) where: Base-Base interactions energy: -571.299 where: short stacking energy: -252.784 Base-Backbone interact. energy: -1.836 local terms energy: -273.809924 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -810.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.628078 (E_RNA) where: Base-Base interactions energy: -542.864 where: short stacking energy: -220.621 Base-Backbone interact. energy: -1.125 local terms energy: -267.639363 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: 1.321 (S_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: 202 Temperature: 1.000000 Total energy: -780.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.886567 (E_RNA) where: Base-Base interactions energy: -532.104 where: short stacking energy: -226.116 Base-Backbone interact. energy: -0.006 local terms energy: -250.777159 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -75.511 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. 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: -756.757796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.804896 (E_RNA) where: Base-Base interactions energy: -515.751 where: short stacking energy: -214.944 Base-Backbone interact. energy: -1.369 local terms energy: -241.684548 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -674.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.181048 (E_RNA) where: Base-Base interactions energy: -461.905 where: short stacking energy: -193.549 Base-Backbone interact. energy: -0.033 local terms energy: -213.242816 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -643.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.674446 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.545 local terms energy: -214.200847 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.549 (S_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: 202 Temperature: 1.200000 Total energy: -643.247188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.247188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.650014 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.587 local terms energy: -225.188486 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 3.403 (S_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: 202 Temperature: 1.250000 Total energy: -622.520083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.520083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.699593 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -178.398 Base-Backbone interact. energy: 3.259 local terms energy: -203.387629 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 2.180 (S_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: 202 Temperature: 1.300000 Total energy: -581.336563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134615 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.262 local terms energy: -182.042370 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 1.798 (S_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: 202 Temperature: 1.350000 Total energy: -581.489277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736232 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.569 local terms energy: -190.825342 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -837.003683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.003683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.503307 (E_RNA) where: Base-Base interactions energy: -582.114 where: short stacking energy: -243.929 Base-Backbone interact. energy: -0.508 local terms energy: -256.881036 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: 2.500 (S_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: 203 Temperature: 0.950000 Total energy: -779.972309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.972309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.456628 (E_RNA) where: Base-Base interactions energy: -537.011 where: short stacking energy: -223.470 Base-Backbone interact. energy: -0.721 local terms energy: -243.724120 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -776.170328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.170328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.526974 (E_RNA) where: Base-Base interactions energy: -531.011 where: short stacking energy: -218.688 Base-Backbone interact. energy: -0.069 local terms energy: -246.447412 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. 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: -770.706964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.706964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.570841 (E_RNA) where: Base-Base interactions energy: -534.829 where: short stacking energy: -218.936 Base-Backbone interact. energy: -0.250 local terms energy: -237.491332 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 1.864 (S_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: 203 Temperature: 1.100000 Total energy: -664.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.079615 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -184.840 Base-Backbone interact. energy: -0.688 local terms energy: -236.902909 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 2.185 (S_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: 203 Temperature: 1.150000 Total energy: -671.648867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.648867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.243285 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -191.798 Base-Backbone interact. energy: 0.043 local terms energy: -224.698700 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -635.652679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.652679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.447078 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -181.980 Base-Backbone interact. energy: 0.460 local terms energy: -214.846229 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -612.161236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.161236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.515670 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.490 local terms energy: -204.794868 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -587.887823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310051 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.338 local terms energy: -187.189198 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -570.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383783 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.964 local terms energy: -196.431498 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. 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: -832.445141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.545623 (E_RNA) where: Base-Base interactions energy: -579.459 where: short stacking energy: -234.178 Base-Backbone interact. energy: -1.247 local terms energy: -252.839581 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -792.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.081726 (E_RNA) where: Base-Base interactions energy: -549.963 where: short stacking energy: -223.091 Base-Backbone interact. energy: -1.229 local terms energy: -243.889626 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -67.167 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -782.763752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.763752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.635253 (E_RNA) where: Base-Base interactions energy: -542.303 where: short stacking energy: -228.291 Base-Backbone interact. energy: -0.104 local terms energy: -243.228063 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 2.872 (S_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: -777.967953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.967953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.344526 (E_RNA) where: Base-Base interactions energy: -536.409 where: short stacking energy: -224.182 Base-Backbone interact. energy: -0.350 local terms energy: -242.585910 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -690.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.371585 (E_RNA) where: Base-Base interactions energy: -466.324 where: short stacking energy: -203.680 Base-Backbone interact. energy: -0.546 local terms energy: -224.501233 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -641.647149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.466751 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -189.197 Base-Backbone interact. energy: 4.898 local terms energy: -208.779382 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 1.820 (S_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: 204 Temperature: 1.200000 Total energy: -628.305196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.305196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.888593 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.835 local terms energy: -211.862822 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -619.725188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.725188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.933246 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -181.070 Base-Backbone interact. energy: 4.489 local terms energy: -208.011436 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -575.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008624 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -150.448 Base-Backbone interact. energy: -3.012 local terms energy: -200.258855 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -567.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095770 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -160.142 Base-Backbone interact. energy: 0.339 local terms energy: -172.728100 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -819.348083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.348083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.442690 (E_RNA) where: Base-Base interactions energy: -565.782 where: short stacking energy: -234.294 Base-Backbone interact. energy: -0.945 local terms energy: -253.715626 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -791.526043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.526043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.678144 (E_RNA) where: Base-Base interactions energy: -540.001 where: short stacking energy: -215.925 Base-Backbone interact. energy: -0.142 local terms energy: -253.534580 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -768.151335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.151335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.936115 (E_RNA) where: Base-Base interactions energy: -527.620 where: short stacking energy: -218.826 Base-Backbone interact. energy: -0.622 local terms energy: -241.694439 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 1.785 (S_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: 205 Temperature: 1.050000 Total energy: -793.063382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.063382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.028637 (E_RNA) where: Base-Base interactions energy: -541.203 where: short stacking energy: -218.958 Base-Backbone interact. energy: -1.158 local terms energy: -251.667751 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: 0.965 (S_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: 205 Temperature: 1.100000 Total energy: -710.740840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.740840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.808053 (E_RNA) where: Base-Base interactions energy: -496.856 where: short stacking energy: -197.160 Base-Backbone interact. energy: -0.733 local terms energy: -214.218845 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -625.106640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.106640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.290273 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -168.535 Base-Backbone interact. energy: 0.087 local terms energy: -203.905387 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -636.740730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.740730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.489034 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -184.655 Base-Backbone interact. energy: -0.033 local terms energy: -216.437960 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -603.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098393 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.976 local terms energy: -213.867486 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -589.887039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973928 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.916 local terms energy: -199.531180 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -566.071468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.071468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741059 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.822 local terms energy: -172.530388 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -806.537325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.537325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.791897 (E_RNA) where: Base-Base interactions energy: -549.804 where: short stacking energy: -240.245 Base-Backbone interact. energy: -0.600 local terms energy: -257.387817 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -820.603159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.603159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.477688 (E_RNA) where: Base-Base interactions energy: -566.114 where: short stacking energy: -238.421 Base-Backbone interact. energy: -1.574 local terms energy: -254.789706 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 1.875 (S_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: 206 Temperature: 1.000000 Total energy: -792.467160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.467160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.014398 (E_RNA) where: Base-Base interactions energy: -546.109 where: short stacking energy: -224.500 Base-Backbone interact. energy: -1.615 local terms energy: -246.291026 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -77.014 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -750.174706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.174706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.121617 (E_RNA) where: Base-Base interactions energy: -512.546 where: short stacking energy: -222.075 Base-Backbone interact. energy: -0.049 local terms energy: -239.526435 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 1.947 (S_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: -722.504973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.504973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.190028 (E_RNA) where: Base-Base interactions energy: -495.606 where: short stacking energy: -198.008 Base-Backbone interact. energy: -0.321 local terms energy: -227.263108 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -632.461881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.461881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.768805 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -195.592 Base-Backbone interact. energy: -0.479 local terms energy: -203.068327 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -607.158431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.679454 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -191.823 Base-Backbone interact. energy: -0.508 local terms energy: -190.316809 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 1.521 (S_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: 206 Temperature: 1.250000 Total energy: -619.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.992019 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.960 local terms energy: -195.975874 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -603.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723206 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.181 local terms energy: -202.889327 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -571.087064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.428676 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.326 local terms energy: -179.027827 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -837.610460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.610460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.678887 (E_RNA) where: Base-Base interactions energy: -571.929 where: short stacking energy: -252.516 Base-Backbone interact. energy: -0.519 local terms energy: -266.230220 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -796.016987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.016987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.482475 (E_RNA) where: Base-Base interactions energy: -552.013 where: short stacking energy: -228.435 Base-Backbone interact. energy: -1.560 local terms energy: -242.909858 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -784.985605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.985605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.954746 (E_RNA) where: Base-Base interactions energy: -540.858 where: short stacking energy: -216.127 Base-Backbone interact. energy: -0.998 local terms energy: -245.098534 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -754.632357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.632357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.832127 (E_RNA) where: Base-Base interactions energy: -522.447 where: short stacking energy: -213.337 Base-Backbone interact. energy: -0.732 local terms energy: -233.652955 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: 2.200 (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: 207 Temperature: 1.100000 Total energy: -719.587491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.587491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.021250 (E_RNA) where: Base-Base interactions energy: -500.013 where: short stacking energy: -209.603 Base-Backbone interact. energy: -0.258 local terms energy: -220.749638 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -649.799391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.799391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.659103 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.373 local terms energy: -226.039518 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 1.860 (S_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: 207 Temperature: 1.200000 Total energy: -627.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.094080 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -186.378 Base-Backbone interact. energy: -0.287 local terms energy: -215.736831 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -621.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.277821 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.400 local terms energy: -220.023806 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -624.059844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.059844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.883428 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -173.981 Base-Backbone interact. energy: -1.691 local terms energy: -201.398833 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -551.522188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943529 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -156.821 Base-Backbone interact. energy: 0.263 local terms energy: -187.956018 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -836.446701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.446701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.912760 (E_RNA) where: Base-Base interactions energy: -567.870 where: short stacking energy: -247.473 Base-Backbone interact. energy: -0.973 local terms energy: -269.070175 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -810.278307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.278307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.805948 (E_RNA) where: Base-Base interactions energy: -564.011 where: short stacking energy: -229.593 Base-Backbone interact. energy: -0.267 local terms energy: -246.527602 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -70.828 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -765.853832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.597748 (E_RNA) where: Base-Base interactions energy: -522.514 where: short stacking energy: -210.988 Base-Backbone interact. energy: -0.932 local terms energy: -243.151375 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -768.293113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.293113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.346698 (E_RNA) where: Base-Base interactions energy: -513.307 where: short stacking energy: -220.826 Base-Backbone interact. energy: 1.454 local terms energy: -258.493111 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: 2.054 (S_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: -722.010879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.010879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.099737 (E_RNA) where: Base-Base interactions energy: -495.064 where: short stacking energy: -214.552 Base-Backbone interact. energy: -0.981 local terms energy: -227.054777 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -643.972011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.972011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.714362 (E_RNA) where: Base-Base interactions energy: -454.064 where: short stacking energy: -184.812 Base-Backbone interact. energy: 3.080 local terms energy: -193.729828 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -641.278336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.278336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.882605 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.624 local terms energy: -223.426014 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -618.866719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.866719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.977173 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.444 local terms energy: -201.298390 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -590.945642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967862 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -172.320 Base-Backbone interact. energy: 1.066 local terms energy: -201.938995 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 1.022 (S_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: 208 Temperature: 1.350000 Total energy: -572.962965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.516431 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -170.005 Base-Backbone interact. energy: -2.196 local terms energy: -186.299832 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -826.852878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.852878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.351329 (E_RNA) where: Base-Base interactions energy: -567.391 where: short stacking energy: -234.291 Base-Backbone interact. energy: 0.655 local terms energy: -261.614769 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -790.917811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.917811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.968889 (E_RNA) where: Base-Base interactions energy: -536.844 where: short stacking energy: -239.031 Base-Backbone interact. energy: -0.668 local terms energy: -254.456815 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -754.706163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.706163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.837742 (E_RNA) where: Base-Base interactions energy: -520.177 where: short stacking energy: -210.283 Base-Backbone interact. energy: -0.216 local terms energy: -236.444178 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. 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: -782.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.953261 (E_RNA) where: Base-Base interactions energy: -523.226 where: short stacking energy: -219.326 Base-Backbone interact. energy: -3.149 local terms energy: -258.577883 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 1.981 (S_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: -684.605158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.605158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.229668 (E_RNA) where: Base-Base interactions energy: -468.701 where: short stacking energy: -187.600 Base-Backbone interact. energy: 0.651 local terms energy: -217.180240 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -653.938744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.938744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.729504 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -176.734 Base-Backbone interact. energy: -1.498 local terms energy: -222.515422 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -587.123022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.123022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183340 (E_RNA) where: Base-Base interactions energy: -388.037 where: short stacking energy: -166.624 Base-Backbone interact. energy: -1.436 local terms energy: -199.710012 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -623.576509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.576509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.409905 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -179.905 Base-Backbone interact. energy: 1.979 local terms energy: -197.658024 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -619.561672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.561672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.549077 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -178.447 Base-Backbone interact. energy: -1.175 local terms energy: -207.928136 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -585.922157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420327 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.621 local terms energy: -197.846958 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -828.895055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.895055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.149052 (E_RNA) where: Base-Base interactions energy: -579.171 where: short stacking energy: -251.870 Base-Backbone interact. energy: -0.809 local terms energy: -251.168613 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -77.840 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -810.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.434151 (E_RNA) where: Base-Base interactions energy: -566.361 where: short stacking energy: -236.221 Base-Backbone interact. energy: -1.858 local terms energy: -243.214725 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -78.835 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -766.165517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.165517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823641 (E_RNA) where: Base-Base interactions energy: -529.960 where: short stacking energy: -233.138 Base-Backbone interact. energy: 0.813 local terms energy: -238.677144 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -778.232641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.232641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.402197 (E_RNA) where: Base-Base interactions energy: -540.854 where: short stacking energy: -229.009 Base-Backbone interact. energy: -1.113 local terms energy: -237.435086 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -706.398513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.398513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.573370 (E_RNA) where: Base-Base interactions energy: -480.514 where: short stacking energy: -200.909 Base-Backbone interact. energy: -0.347 local terms energy: -225.711876 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -654.267276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.267276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.123729 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.362 local terms energy: -218.759260 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -648.626027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.626027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.694890 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -187.315 Base-Backbone interact. energy: -0.738 local terms energy: -209.901804 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -585.586250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692725 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -167.281 Base-Backbone interact. energy: 0.315 local terms energy: -191.121541 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -614.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245062 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.933 local terms energy: -203.434328 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -572.519702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803113 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.679 local terms energy: -190.006448 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -824.542606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.542606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.394868 (E_RNA) where: Base-Base interactions energy: -568.328 where: short stacking energy: -243.430 Base-Backbone interact. energy: -2.706 local terms energy: -254.360830 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -805.500461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.500461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.228242 (E_RNA) where: Base-Base interactions energy: -554.050 where: short stacking energy: -236.815 Base-Backbone interact. energy: -0.558 local terms energy: -252.621076 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -72.976 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -760.306825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.306825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.119436 (E_RNA) where: Base-Base interactions energy: -523.713 where: short stacking energy: -238.627 Base-Backbone interact. energy: -3.899 local terms energy: -234.507283 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -767.821641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.821641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.695682 (E_RNA) where: Base-Base interactions energy: -537.762 where: short stacking energy: -225.856 Base-Backbone interact. energy: -2.354 local terms energy: -228.580361 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -701.259509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.259509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.470679 (E_RNA) where: Base-Base interactions energy: -481.767 where: short stacking energy: -195.932 Base-Backbone interact. energy: -1.308 local terms energy: -218.395978 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -639.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.851755 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -186.225 Base-Backbone interact. energy: -0.655 local terms energy: -208.311264 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -625.925215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.925215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.747319 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.153 local terms energy: -198.387309 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 2.822 (S_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: 211 Temperature: 1.250000 Total energy: -605.874041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088309 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.311 local terms energy: -204.748050 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -597.447539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798836 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.345 local terms energy: -204.424152 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -571.395567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025299 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -147.110 Base-Backbone interact. energy: 0.628 local terms energy: -187.621043 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 1.630 (S_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: 212 Temperature: 0.900000 Total energy: -832.742306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.742306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.901479 (E_RNA) where: Base-Base interactions energy: -575.415 where: short stacking energy: -239.135 Base-Backbone interact. energy: -1.006 local terms energy: -257.479966 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -801.552891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.552891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.109692 (E_RNA) where: Base-Base interactions energy: -539.411 where: short stacking energy: -220.550 Base-Backbone interact. energy: -0.475 local terms energy: -263.222878 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -755.574684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.574684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.657445 (E_RNA) where: Base-Base interactions energy: -506.569 where: short stacking energy: -236.613 Base-Backbone interact. energy: -0.589 local terms energy: -250.499522 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -743.594487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.594487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.940542 (E_RNA) where: Base-Base interactions energy: -512.450 where: short stacking energy: -220.682 Base-Backbone interact. energy: -0.178 local terms energy: -233.312239 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -737.125174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.125174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.605947 (E_RNA) where: Base-Base interactions energy: -521.815 where: short stacking energy: -216.344 Base-Backbone interact. energy: -0.370 local terms energy: -216.420525 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -649.410136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.410136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.575706 (E_RNA) where: Base-Base interactions energy: -443.391 where: short stacking energy: -191.711 Base-Backbone interact. energy: 0.316 local terms energy: -206.500721 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -606.172245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841260 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -185.909 Base-Backbone interact. energy: -1.195 local terms energy: -185.595798 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -605.781906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149969 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -167.599 Base-Backbone interact. energy: -1.313 local terms energy: -207.188057 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -584.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813866 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -177.645 Base-Backbone interact. energy: 1.187 local terms energy: -187.496428 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 2.226 (S_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: 212 Temperature: 1.350000 Total energy: -573.698810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067471 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -151.858 Base-Backbone interact. energy: -1.663 local terms energy: -190.406939 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.369 (S_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: 213 Temperature: 0.900000 Total energy: -833.810474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.810474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.100872 (E_RNA) where: Base-Base interactions energy: -579.533 where: short stacking energy: -256.867 Base-Backbone interact. energy: -2.111 local terms energy: -253.457267 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -72.711 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -791.534459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.534459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.740928 (E_RNA) where: Base-Base interactions energy: -540.327 where: short stacking energy: -231.510 Base-Backbone interact. energy: -0.847 local terms energy: -252.567616 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -744.843153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.843153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.184973 (E_RNA) where: Base-Base interactions energy: -493.885 where: short stacking energy: -215.908 Base-Backbone interact. energy: -0.038 local terms energy: -252.261286 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -774.833265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.202439 (E_RNA) where: Base-Base interactions energy: -543.191 where: short stacking energy: -225.109 Base-Backbone interact. energy: -0.038 local terms energy: -232.973470 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -757.840897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.840897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.201784 (E_RNA) where: Base-Base interactions energy: -496.722 where: short stacking energy: -222.716 Base-Backbone interact. energy: -1.156 local terms energy: -261.323484 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 1.361 (S_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: 213 Temperature: 1.150000 Total energy: -661.508357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.508357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.933018 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -199.445 Base-Backbone interact. energy: 0.426 local terms energy: -220.025120 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 1.425 (S_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: 213 Temperature: 1.200000 Total energy: -624.893987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.893987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.633001 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -190.253 Base-Backbone interact. energy: -0.128 local terms energy: -204.922435 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -624.667066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.667066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.995942 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -194.825 Base-Backbone interact. energy: 1.303 local terms energy: -209.452567 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -621.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.110998 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.906 local terms energy: -202.492595 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -607.742926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458147 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -174.759 Base-Backbone interact. energy: -0.575 local terms energy: -198.054572 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -827.558944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.558944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.318721 (E_RNA) where: Base-Base interactions energy: -578.133 where: short stacking energy: -248.251 Base-Backbone interact. energy: -0.643 local terms energy: -250.542147 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 1.760 (S_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: 214 Temperature: 0.950000 Total energy: -802.793092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.793092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.111477 (E_RNA) where: Base-Base interactions energy: -534.123 where: short stacking energy: -229.536 Base-Backbone interact. energy: -0.672 local terms energy: -270.315905 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -782.466777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.466777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.047016 (E_RNA) where: Base-Base interactions energy: -545.584 where: short stacking energy: -231.146 Base-Backbone interact. energy: -1.175 local terms energy: -237.288685 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -757.190367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.190367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.690844 (E_RNA) where: Base-Base interactions energy: -526.839 where: short stacking energy: -219.472 Base-Backbone interact. energy: -0.356 local terms energy: -233.495500 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -728.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.476204 (E_RNA) where: Base-Base interactions energy: -500.264 where: short stacking energy: -212.020 Base-Backbone interact. energy: -1.135 local terms energy: -228.077469 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -651.344383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.344383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.936017 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.299 local terms energy: -220.758001 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -613.432062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.432062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.071416 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.263 local terms energy: -208.436830 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 2.639 (S_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: 214 Temperature: 1.250000 Total energy: -600.861516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896580 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -176.674 Base-Backbone interact. energy: 1.464 local terms energy: -200.104423 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 3.035 (S_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: 214 Temperature: 1.300000 Total energy: -610.068774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.068774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530915 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -176.281 Base-Backbone interact. energy: 1.631 local terms energy: -209.012742 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -595.031513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.031513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608804 (E_RNA) where: Base-Base interactions energy: -390.371 where: short stacking energy: -169.158 Base-Backbone interact. energy: 0.924 local terms energy: -206.162031 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -832.936073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.936073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.394027 (E_RNA) where: Base-Base interactions energy: -574.942 where: short stacking energy: -253.801 Base-Backbone interact. energy: -1.609 local terms energy: -258.843603 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -808.056364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.056364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.347092 (E_RNA) where: Base-Base interactions energy: -550.056 where: short stacking energy: -237.221 Base-Backbone interact. energy: -0.569 local terms energy: -258.721597 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 1.291 (S_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: 215 Temperature: 1.000000 Total energy: -775.410761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.410761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.610163 (E_RNA) where: Base-Base interactions energy: -527.380 where: short stacking energy: -223.377 Base-Backbone interact. energy: -0.283 local terms energy: -248.946305 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. 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: -762.196231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.196231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.418738 (E_RNA) where: Base-Base interactions energy: -533.938 where: short stacking energy: -210.750 Base-Backbone interact. energy: 0.348 local terms energy: -229.829127 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -730.619898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.619898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.949988 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -190.836 Base-Backbone interact. energy: 0.393 local terms energy: -255.401257 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -643.222336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.222336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.304119 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.542 local terms energy: -210.754091 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 2.082 (S_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: 215 Temperature: 1.200000 Total energy: -642.627812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.627812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.019764 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -175.223 Base-Backbone interact. energy: 1.277 local terms energy: -208.141578 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -600.596445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496966 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -173.812 Base-Backbone interact. energy: 1.630 local terms energy: -202.533426 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -579.773454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048111 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.306 local terms energy: -188.039532 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -579.356625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788254 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -168.976 Base-Backbone interact. energy: 1.528 local terms energy: -182.358801 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -820.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.887037 (E_RNA) where: Base-Base interactions energy: -568.661 where: short stacking energy: -241.023 Base-Backbone interact. energy: -0.128 local terms energy: -253.098575 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -807.565599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.565599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.143922 (E_RNA) where: Base-Base interactions energy: -547.343 where: short stacking energy: -228.013 Base-Backbone interact. energy: -1.282 local terms energy: -259.518769 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -764.988020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.988020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.493284 (E_RNA) where: Base-Base interactions energy: -525.471 where: short stacking energy: -219.221 Base-Backbone interact. energy: -0.466 local terms energy: -240.556418 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -752.969131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.969131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.266837 (E_RNA) where: Base-Base interactions energy: -506.637 where: short stacking energy: -220.693 Base-Backbone interact. energy: -2.054 local terms energy: -247.575577 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -757.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.642059 (E_RNA) where: Base-Base interactions energy: -517.612 where: short stacking energy: -217.677 Base-Backbone interact. energy: -1.008 local terms energy: -241.021757 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 2.213 (S_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: 216 Temperature: 1.150000 Total energy: -643.655587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.109718 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -184.832 Base-Backbone interact. energy: 0.301 local terms energy: -208.176532 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -650.543971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.543971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.819875 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -180.767 Base-Backbone interact. energy: -1.356 local terms energy: -222.874259 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -595.154920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994988 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -167.678 Base-Backbone interact. energy: 1.172 local terms energy: -195.354848 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -600.451585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859740 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.341 local terms energy: -202.266958 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -577.603757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126396 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -149.163 Base-Backbone interact. energy: -1.139 local terms energy: -195.950067 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -823.235967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.235967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.985660 (E_RNA) where: Base-Base interactions energy: -556.565 where: short stacking energy: -241.849 Base-Backbone interact. energy: -0.875 local terms energy: -267.545782 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -81.771 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -796.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.618413 (E_RNA) where: Base-Base interactions energy: -549.601 where: short stacking energy: -229.772 Base-Backbone interact. energy: -1.539 local terms energy: -246.478592 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -790.714897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.714897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.455136 (E_RNA) where: Base-Base interactions energy: -540.697 where: short stacking energy: -223.257 Base-Backbone interact. energy: -0.525 local terms energy: -251.233399 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 1.740 (S_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: 217 Temperature: 1.050000 Total energy: -783.434299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.434299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.519777 (E_RNA) where: Base-Base interactions energy: -531.835 where: short stacking energy: -225.608 Base-Backbone interact. energy: -1.848 local terms energy: -250.836553 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -737.434675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.434675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.083633 (E_RNA) where: Base-Base interactions energy: -493.244 where: short stacking energy: -218.982 Base-Backbone interact. energy: -0.098 local terms energy: -245.741266 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 1.649 (S_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: 217 Temperature: 1.150000 Total energy: -638.711507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.711507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.358056 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.475 local terms energy: -219.636065 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 1.647 (S_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: 217 Temperature: 1.200000 Total energy: -630.365083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.408360 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -195.964 Base-Backbone interact. energy: -0.607 local terms energy: -196.426742 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -633.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.867189 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -183.195 Base-Backbone interact. energy: 1.403 local terms energy: -198.076151 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -607.101823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.101823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220939 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.863 local terms energy: -211.567887 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -587.586111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690425 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.253 local terms energy: -182.485083 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -821.307110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.307110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.831549 (E_RNA) where: Base-Base interactions energy: -563.838 where: short stacking energy: -228.086 Base-Backbone interact. energy: -0.598 local terms energy: -259.395516 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -794.821298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.821298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.595025 (E_RNA) where: Base-Base interactions energy: -548.841 where: short stacking energy: -237.476 Base-Backbone interact. energy: 0.226 local terms energy: -247.980911 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -67.097 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -791.180771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.180771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.125914 (E_RNA) where: Base-Base interactions energy: -552.927 where: short stacking energy: -248.723 Base-Backbone interact. energy: -2.137 local terms energy: -238.061826 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -75.885 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -772.736354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.736354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.376919 (E_RNA) where: Base-Base interactions energy: -531.689 where: short stacking energy: -212.055 Base-Backbone interact. energy: -0.359 local terms energy: -242.328114 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -664.611088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.611088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.005811 (E_RNA) where: Base-Base interactions energy: -452.468 where: short stacking energy: -201.417 Base-Backbone interact. energy: -0.094 local terms energy: -212.443916 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -694.814374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.814374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.206354 (E_RNA) where: Base-Base interactions energy: -473.815 where: short stacking energy: -204.428 Base-Backbone interact. energy: 0.514 local terms energy: -223.905573 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -644.661723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.661723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.434631 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -193.802 Base-Backbone interact. energy: 0.468 local terms energy: -209.380840 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -615.391211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.391211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.030155 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -178.442 Base-Backbone interact. energy: -1.815 local terms energy: -195.826913 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -610.870429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436574 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -175.179 Base-Backbone interact. energy: 0.766 local terms energy: -189.093555 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -556.794411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394695 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.155 local terms energy: -179.826671 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 1.600 (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: 219 Temperature: 0.900000 Total energy: -818.331507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.331507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.388858 (E_RNA) where: Base-Base interactions energy: -555.963 where: short stacking energy: -240.478 Base-Backbone interact. energy: -1.112 local terms energy: -263.313622 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -797.574796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.574796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.346210 (E_RNA) where: Base-Base interactions energy: -545.846 where: short stacking energy: -236.754 Base-Backbone interact. energy: -0.129 local terms energy: -252.371811 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -782.091146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.091146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.451551 (E_RNA) where: Base-Base interactions energy: -544.861 where: short stacking energy: -226.926 Base-Backbone interact. energy: -1.079 local terms energy: -236.511070 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -774.127833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.127833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.807029 (E_RNA) where: Base-Base interactions energy: -539.964 where: short stacking energy: -210.964 Base-Backbone interact. energy: -0.750 local terms energy: -235.092369 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -679.308178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.308178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.645044 (E_RNA) where: Base-Base interactions energy: -459.071 where: short stacking energy: -207.497 Base-Backbone interact. energy: 1.423 local terms energy: -223.997456 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 2.337 (S_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: -658.992005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.992005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.539612 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -196.104 Base-Backbone interact. energy: -0.515 local terms energy: -221.449183 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -644.416847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.416847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.082038 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -189.412 Base-Backbone interact. energy: 0.445 local terms energy: -212.971690 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. 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: -625.331874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.331874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.075788 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -186.809 Base-Backbone interact. energy: -0.377 local terms energy: -212.866998 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -624.170984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.170984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.522573 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -177.442 Base-Backbone interact. energy: -1.759 local terms energy: -193.094916 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 2.352 (S_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: 219 Temperature: 1.350000 Total energy: -578.433874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116127 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.624 local terms energy: -175.662811 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -798.699849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.699849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.693857 (E_RNA) where: Base-Base interactions energy: -537.014 where: short stacking energy: -229.697 Base-Backbone interact. energy: -0.058 local terms energy: -264.622048 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -77.656 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -796.429368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.429368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.184856 (E_RNA) where: Base-Base interactions energy: -551.768 where: short stacking energy: -234.393 Base-Backbone interact. energy: -1.289 local terms energy: -244.128279 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -771.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.151614 (E_RNA) where: Base-Base interactions energy: -531.646 where: short stacking energy: -222.185 Base-Backbone interact. energy: -2.412 local terms energy: -239.093810 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -764.863774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.863774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.308975 (E_RNA) where: Base-Base interactions energy: -520.497 where: short stacking energy: -224.026 Base-Backbone interact. energy: -1.279 local terms energy: -243.533742 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -684.251034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.251034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.511319 (E_RNA) where: Base-Base interactions energy: -465.591 where: short stacking energy: -197.635 Base-Backbone interact. energy: -0.144 local terms energy: -220.776573 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -659.579766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.579766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.574027 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -192.602 Base-Backbone interact. energy: -1.041 local terms energy: -220.680242 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 1.994 (S_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: -635.475558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.475558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.734037 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -182.483 Base-Backbone interact. energy: 1.131 local terms energy: -230.401298 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -612.535849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.535849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220349 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.031 local terms energy: -187.192983 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -594.296269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152880 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.747 local terms energy: -204.919187 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -599.713851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399632 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.557 local terms energy: -207.687479 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -798.858219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.858219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.153347 (E_RNA) where: Base-Base interactions energy: -547.260 where: short stacking energy: -233.458 Base-Backbone interact. energy: -1.009 local terms energy: -251.884678 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -77.147 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -797.066778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.066778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.979770 (E_RNA) where: Base-Base interactions energy: -546.231 where: short stacking energy: -231.648 Base-Backbone interact. energy: -0.470 local terms energy: -252.278850 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: 1.913 (S_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: 221 Temperature: 1.000000 Total energy: -780.107752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.107752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.144840 (E_RNA) where: Base-Base interactions energy: -542.397 where: short stacking energy: -216.529 Base-Backbone interact. energy: -0.251 local terms energy: -238.497541 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -760.812100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.812100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.611364 (E_RNA) where: Base-Base interactions energy: -505.122 where: short stacking energy: -227.522 Base-Backbone interact. energy: -1.447 local terms energy: -256.042460 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -71.826 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -698.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.877813 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -200.827 Base-Backbone interact. energy: -0.847 local terms energy: -240.110583 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -653.694790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.694790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.793711 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -195.311 Base-Backbone interact. energy: -0.611 local terms energy: -219.492930 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -637.387299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.387299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.308346 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -193.484 Base-Backbone interact. energy: -0.810 local terms energy: -192.106224 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -610.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024337 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -189.688 Base-Backbone interact. energy: -0.524 local terms energy: -189.881516 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -570.207945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.207945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607221 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.679 local terms energy: -192.500083 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -590.510421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693376 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.327 local terms energy: -203.405904 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -821.179741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.179741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.991760 (E_RNA) where: Base-Base interactions energy: -565.303 where: short stacking energy: -234.160 Base-Backbone interact. energy: 5.639 local terms energy: -263.327232 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -81.867 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -818.742829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.742829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.835193 (E_RNA) where: Base-Base interactions energy: -574.968 where: short stacking energy: -237.028 Base-Backbone interact. energy: -0.932 local terms energy: -244.935464 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -796.474821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.474821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.293963 (E_RNA) where: Base-Base interactions energy: -545.921 where: short stacking energy: -232.583 Base-Backbone interact. energy: 2.105 local terms energy: -254.477866 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 1.819 (S_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: 222 Temperature: 1.050000 Total energy: -757.032136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.032136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.045451 (E_RNA) where: Base-Base interactions energy: -534.446 where: short stacking energy: -213.536 Base-Backbone interact. energy: 3.110 local terms energy: -228.709869 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 3.013 (S_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: -679.125150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.125150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.527357 (E_RNA) where: Base-Base interactions energy: -463.892 where: short stacking energy: -212.636 Base-Backbone interact. energy: -0.167 local terms energy: -216.468344 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 1.402 (S_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: 222 Temperature: 1.150000 Total energy: -632.556482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.556482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.688850 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.419 local terms energy: -209.490491 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -629.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.522922 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -172.609 Base-Backbone interact. energy: 1.186 local terms energy: -228.874602 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 4.018 (S_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: 222 Temperature: 1.250000 Total energy: -603.672433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794953 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -177.199 Base-Backbone interact. energy: -1.220 local terms energy: -184.957961 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -603.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165124 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -163.448 Base-Backbone interact. energy: -1.334 local terms energy: -218.511393 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. 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: -557.536056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426639 (E_RNA) where: Base-Base interactions energy: -364.780 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.698 local terms energy: -193.948184 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -821.845847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.845847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.167277 (E_RNA) where: Base-Base interactions energy: -571.527 where: short stacking energy: -233.986 Base-Backbone interact. energy: -0.590 local terms energy: -251.050540 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 1.321 (S_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: 223 Temperature: 0.950000 Total energy: -814.994578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.994578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.842202 (E_RNA) where: Base-Base interactions energy: -553.204 where: short stacking energy: -252.388 Base-Backbone interact. energy: -0.397 local terms energy: -263.240386 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -773.725393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.725393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.455271 (E_RNA) where: Base-Base interactions energy: -522.283 where: short stacking energy: -209.543 Base-Backbone interact. energy: -1.389 local terms energy: -251.782537 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: 1.730 (S_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: 223 Temperature: 1.050000 Total energy: -766.939858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.939858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792774 (E_RNA) where: Base-Base interactions energy: -531.837 where: short stacking energy: -220.020 Base-Backbone interact. energy: -0.184 local terms energy: -237.771921 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: 2.853 (S_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: -678.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.446126 (E_RNA) where: Base-Base interactions energy: -450.179 where: short stacking energy: -208.577 Base-Backbone interact. energy: -0.381 local terms energy: -229.886023 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -655.309734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.309734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.848889 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -202.274 Base-Backbone interact. energy: -0.485 local terms energy: -217.500205 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -613.898442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.212308 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.454 local terms energy: -210.557793 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -617.119979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.119979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.038953 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -181.640 Base-Backbone interact. energy: 0.888 local terms energy: -204.933529 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 1.919 (S_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: 223 Temperature: 1.300000 Total energy: -591.105789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000537 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -169.977 Base-Backbone interact. energy: 1.631 local terms energy: -193.500660 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. 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: -592.206212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737303 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -167.190 Base-Backbone interact. energy: -1.903 local terms energy: -194.016321 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -826.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.719271 (E_RNA) where: Base-Base interactions energy: -567.350 where: short stacking energy: -238.305 Base-Backbone interact. energy: -0.560 local terms energy: -259.809224 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -805.463896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.463896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.259169 (E_RNA) where: Base-Base interactions energy: -549.082 where: short stacking energy: -233.241 Base-Backbone interact. energy: -0.114 local terms energy: -258.063843 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 1.795 (S_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: -783.459256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.459256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.850009 (E_RNA) where: Base-Base interactions energy: -547.086 where: short stacking energy: -233.701 Base-Backbone interact. energy: -1.023 local terms energy: -237.741597 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -769.567244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.639964 (E_RNA) where: Base-Base interactions energy: -530.419 where: short stacking energy: -230.925 Base-Backbone interact. energy: -0.233 local terms energy: -239.987831 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -668.820280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.820280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.020133 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -210.465 Base-Backbone interact. energy: 0.504 local terms energy: -227.215766 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 2.200 (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: 224 Temperature: 1.150000 Total energy: -673.667035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.667035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.339282 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -201.595 Base-Backbone interact. energy: -0.244 local terms energy: -227.085660 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -632.420487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.420487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.074390 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -188.875 Base-Backbone interact. energy: -1.491 local terms energy: -202.936608 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -599.721945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539390 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -162.974 Base-Backbone interact. energy: 0.026 local terms energy: -196.359382 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -594.613137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959024 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.773 local terms energy: -193.265582 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -585.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979059 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -176.407 Base-Backbone interact. energy: -2.177 local terms energy: -197.465616 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -831.219432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.219432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.475290 (E_RNA) where: Base-Base interactions energy: -563.005 where: short stacking energy: -240.943 Base-Backbone interact. energy: -0.341 local terms energy: -269.129406 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -839.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.334479 (E_RNA) where: Base-Base interactions energy: -571.744 where: short stacking energy: -255.471 Base-Backbone interact. energy: -0.550 local terms energy: -268.040286 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -772.148367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.148367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.738344 (E_RNA) where: Base-Base interactions energy: -521.766 where: short stacking energy: -210.794 Base-Backbone interact. energy: -0.449 local terms energy: -250.523861 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -765.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.276878 (E_RNA) where: Base-Base interactions energy: -523.931 where: short stacking energy: -217.118 Base-Backbone interact. energy: -2.584 local terms energy: -240.761901 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -673.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.660441 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -197.182 Base-Backbone interact. energy: -1.255 local terms energy: -235.658585 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -658.100515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.100515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.320945 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -181.146 Base-Backbone interact. energy: 0.422 local terms energy: -214.327789 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -640.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.720376 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -200.310 Base-Backbone interact. energy: -0.280 local terms energy: -216.731579 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -623.555700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.555700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.098604 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -179.626 Base-Backbone interact. energy: -1.220 local terms energy: -210.624969 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -591.944880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767824 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -168.135 Base-Backbone interact. energy: 1.145 local terms energy: -211.162842 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. 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: -578.913513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301441 (E_RNA) where: Base-Base interactions energy: -385.195 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.474 local terms energy: -194.632767 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -824.275002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.275002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.528320 (E_RNA) where: Base-Base interactions energy: -570.563 where: short stacking energy: -235.050 Base-Backbone interact. energy: 0.050 local terms energy: -254.015358 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -797.873740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.873740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.939585 (E_RNA) where: Base-Base interactions energy: -548.883 where: short stacking energy: -234.786 Base-Backbone interact. energy: -0.212 local terms energy: -249.844636 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -785.443041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.443041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.064410 (E_RNA) where: Base-Base interactions energy: -544.374 where: short stacking energy: -226.868 Base-Backbone interact. energy: -2.147 local terms energy: -240.543781 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. 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: -776.054173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.054173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.648205 (E_RNA) where: Base-Base interactions energy: -521.855 where: short stacking energy: -220.797 Base-Backbone interact. energy: -0.318 local terms energy: -255.475366 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -685.915993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.527557 (E_RNA) where: Base-Base interactions energy: -450.300 where: short stacking energy: -209.851 Base-Backbone interact. energy: -0.936 local terms energy: -236.291475 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 1.612 (S_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: 226 Temperature: 1.150000 Total energy: -646.491776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.491776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.264368 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.918 local terms energy: -214.625335 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 1.773 (S_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: -636.335329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.335329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.172383 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -191.149 Base-Backbone interact. energy: -1.599 local terms energy: -199.423997 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -608.018958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.018958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746599 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -195.031 Base-Backbone interact. energy: -0.450 local terms energy: -187.822171 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -604.771722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.908091 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -167.396 Base-Backbone interact. energy: -2.095 local terms energy: -211.938739 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -582.913908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886152 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.509 local terms energy: -190.752838 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 1.972 (S_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: 227 Temperature: 0.900000 Total energy: -822.354761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.354761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.802691 (E_RNA) where: Base-Base interactions energy: -566.459 where: short stacking energy: -237.078 Base-Backbone interact. energy: -0.233 local terms energy: -257.111296 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: 1.448 (S_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: 227 Temperature: 0.950000 Total energy: -807.042740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.042740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.840767 (E_RNA) where: Base-Base interactions energy: -550.430 where: short stacking energy: -245.515 Base-Backbone interact. energy: -0.640 local terms energy: -256.771650 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -789.216161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.216161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.625386 (E_RNA) where: Base-Base interactions energy: -532.406 where: short stacking energy: -212.986 Base-Backbone interact. energy: -2.399 local terms energy: -255.821013 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. 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: -789.062591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.062591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.960920 (E_RNA) where: Base-Base interactions energy: -534.901 where: short stacking energy: -228.010 Base-Backbone interact. energy: -0.335 local terms energy: -254.725182 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -690.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.968367 (E_RNA) where: Base-Base interactions energy: -474.260 where: short stacking energy: -195.446 Base-Backbone interact. energy: -0.319 local terms energy: -217.389235 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 1.084 (S_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: -657.830083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.830083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.619595 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -208.884 Base-Backbone interact. energy: 0.266 local terms energy: -221.643436 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -635.653182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.653182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.600320 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -180.669 Base-Backbone interact. energy: -0.870 local terms energy: -211.043248 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -613.844577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.844577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.861359 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -175.192 Base-Backbone interact. energy: -0.951 local terms energy: -201.706553 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 2.017 (S_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: 227 Temperature: 1.300000 Total energy: -598.113375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.169030 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -168.992 Base-Backbone interact. energy: 0.293 local terms energy: -221.550285 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -575.363766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356967 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.625 local terms energy: -180.996029 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -819.154592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.154592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.780284 (E_RNA) where: Base-Base interactions energy: -559.952 where: short stacking energy: -246.785 Base-Backbone interact. energy: -1.260 local terms energy: -258.568011 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -818.818592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.818592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.653866 (E_RNA) where: Base-Base interactions energy: -572.024 where: short stacking energy: -245.714 Base-Backbone interact. energy: -0.204 local terms energy: -248.425977 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -776.063047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.063047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.617462 (E_RNA) where: Base-Base interactions energy: -533.089 where: short stacking energy: -226.557 Base-Backbone interact. energy: 1.472 local terms energy: -246.000255 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. 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: -765.427723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.427723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.531683 (E_RNA) where: Base-Base interactions energy: -515.533 where: short stacking energy: -203.601 Base-Backbone interact. energy: -0.341 local terms energy: -251.657959 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -700.624350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.624350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.632633 (E_RNA) where: Base-Base interactions energy: -481.125 where: short stacking energy: -199.655 Base-Backbone interact. energy: -1.829 local terms energy: -218.678488 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -648.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.135911 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -190.306 Base-Backbone interact. energy: -0.058 local terms energy: -216.583134 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -640.154856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.154856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.638736 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.300 local terms energy: -216.247952 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -606.317955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475615 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -187.271 Base-Backbone interact. energy: -1.458 local terms energy: -199.255748 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. 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: -597.234190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816286 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -173.713 Base-Backbone interact. energy: 3.704 local terms energy: -211.917755 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -580.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634632 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.515 local terms energy: -185.310091 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. 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: -834.147449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.147449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.675206 (E_RNA) where: Base-Base interactions energy: -575.350 where: short stacking energy: -234.951 Base-Backbone interact. energy: -1.101 local terms energy: -259.223708 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -818.236588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.236588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.091218 (E_RNA) where: Base-Base interactions energy: -559.165 where: short stacking energy: -240.486 Base-Backbone interact. energy: -1.291 local terms energy: -259.634782 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: 1.855 (S_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: -772.734143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.734143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.967394 (E_RNA) where: Base-Base interactions energy: -524.617 where: short stacking energy: -225.083 Base-Backbone interact. energy: -0.649 local terms energy: -250.701333 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -754.153213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.153213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.677975 (E_RNA) where: Base-Base interactions energy: -509.982 where: short stacking energy: -222.276 Base-Backbone interact. energy: -0.113 local terms energy: -245.583178 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -696.678938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.678938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.124645 (E_RNA) where: Base-Base interactions energy: -472.875 where: short stacking energy: -193.137 Base-Backbone interact. energy: -1.597 local terms energy: -225.652561 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 3.446 (S_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: 229 Temperature: 1.150000 Total energy: -650.152497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.152497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.566628 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -193.428 Base-Backbone interact. energy: -0.050 local terms energy: -214.963428 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -622.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.747781 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -175.491 Base-Backbone interact. energy: -1.940 local terms energy: -198.583071 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -628.767823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.767823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.598600 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -181.891 Base-Backbone interact. energy: -0.412 local terms energy: -203.232971 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -607.940964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.940964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.194882 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -173.049 Base-Backbone interact. energy: 1.104 local terms energy: -206.918338 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -572.421877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622264 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.769 local terms energy: -197.399810 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 2.200 (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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -833.864943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.864943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.199661 (E_RNA) where: Base-Base interactions energy: -566.997 where: short stacking energy: -246.684 Base-Backbone interact. energy: -0.259 local terms energy: -267.943516 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -81.116 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -810.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.446512 (E_RNA) where: Base-Base interactions energy: -550.278 where: short stacking energy: -239.199 Base-Backbone interact. energy: -1.174 local terms energy: -259.994320 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: 1.001 (S_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: 230 Temperature: 1.000000 Total energy: -786.813220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.813220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.423933 (E_RNA) where: Base-Base interactions energy: -543.497 where: short stacking energy: -239.543 Base-Backbone interact. energy: -0.850 local terms energy: -244.077177 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -714.976172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.976172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.865331 (E_RNA) where: Base-Base interactions energy: -490.190 where: short stacking energy: -215.640 Base-Backbone interact. energy: -0.183 local terms energy: -226.492910 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -662.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.052190 (E_RNA) where: Base-Base interactions energy: -453.263 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.804 local terms energy: -209.985365 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -654.355784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.355784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.079432 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -189.416 Base-Backbone interact. energy: -0.619 local terms energy: -221.028510 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -627.928277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.928277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.936032 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -170.545 Base-Backbone interact. energy: -1.030 local terms energy: -215.232063 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. 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: -611.596178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.391501 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -183.370 Base-Backbone interact. energy: -0.286 local terms energy: -198.816225 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -586.309736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013692 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -180.737 Base-Backbone interact. energy: -0.716 local terms energy: -189.329437 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -578.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309730 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.731 local terms energy: -188.227754 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -820.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.074362 (E_RNA) where: Base-Base interactions energy: -565.512 where: short stacking energy: -237.200 Base-Backbone interact. energy: -0.051 local terms energy: -255.512123 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -784.402078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.402078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.675028 (E_RNA) where: Base-Base interactions energy: -533.263 where: short stacking energy: -223.564 Base-Backbone interact. energy: -1.761 local terms energy: -250.651358 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -805.502800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.285705 (E_RNA) where: Base-Base interactions energy: -544.954 where: short stacking energy: -238.485 Base-Backbone interact. energy: -0.676 local terms energy: -260.655485 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -732.361631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.361631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.791582 (E_RNA) where: Base-Base interactions energy: -492.248 where: short stacking energy: -208.432 Base-Backbone interact. energy: -0.930 local terms energy: -239.613318 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -646.736259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.736259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.894068 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -195.534 Base-Backbone interact. energy: -2.341 local terms energy: -211.678958 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -654.069693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.069693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.992620 (E_RNA) where: Base-Base interactions energy: -457.874 where: short stacking energy: -206.333 Base-Backbone interact. energy: 0.801 local terms energy: -197.919928 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -627.421273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.421273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.373664 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.607 local terms energy: -214.525780 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -627.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.966135 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.462 local terms energy: -204.844807 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 2.394 (S_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: 231 Temperature: 1.300000 Total energy: -605.511507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.511507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997423 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -167.155 Base-Backbone interact. energy: -2.055 local terms energy: -183.459259 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -562.239507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.239507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907872 (E_RNA) where: Base-Base interactions energy: -377.430 where: short stacking energy: -161.497 Base-Backbone interact. energy: -1.332 local terms energy: -186.145085 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -816.394835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.394835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.489462 (E_RNA) where: Base-Base interactions energy: -578.539 where: short stacking energy: -242.934 Base-Backbone interact. energy: -0.766 local terms energy: -238.184526 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -798.925095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.925095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.510790 (E_RNA) where: Base-Base interactions energy: -550.350 where: short stacking energy: -218.173 Base-Backbone interact. energy: -0.097 local terms energy: -249.063029 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -780.592537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.592537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.994648 (E_RNA) where: Base-Base interactions energy: -537.426 where: short stacking energy: -232.326 Base-Backbone interact. energy: -1.767 local terms energy: -243.800992 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -732.301560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.301560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.063701 (E_RNA) where: Base-Base interactions energy: -488.121 where: short stacking energy: -221.885 Base-Backbone interact. energy: -1.154 local terms energy: -243.788780 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -660.408255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.408255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.623658 (E_RNA) where: Base-Base interactions energy: -442.316 where: short stacking energy: -188.403 Base-Backbone interact. energy: -0.534 local terms energy: -219.773229 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 2.215 (S_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: 232 Temperature: 1.150000 Total energy: -634.126647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.126647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.427223 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -175.433 Base-Backbone interact. energy: 0.074 local terms energy: -209.401993 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -637.953401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.953401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.060082 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -187.019 Base-Backbone interact. energy: -0.981 local terms energy: -201.236867 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -613.054938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.054938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791411 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.572 local terms energy: -211.115216 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: 2.736 (S_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: 232 Temperature: 1.300000 Total energy: -606.333409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341149 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.949 local terms energy: -217.337254 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -586.575483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.575483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646290 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.753 local terms energy: -197.613869 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -813.363531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.363531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.600213 (E_RNA) where: Base-Base interactions energy: -565.751 where: short stacking energy: -232.279 Base-Backbone interact. energy: -1.517 local terms energy: -246.331951 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -818.134274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.134274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.373559 (E_RNA) where: Base-Base interactions energy: -561.200 where: short stacking energy: -244.258 Base-Backbone interact. energy: -0.117 local terms energy: -258.056349 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -773.395697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.395697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.901829 (E_RNA) where: Base-Base interactions energy: -535.346 where: short stacking energy: -236.103 Base-Backbone interact. energy: 2.369 local terms energy: -240.925124 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -725.057794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.673333 (E_RNA) where: Base-Base interactions energy: -484.596 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.884 local terms energy: -241.192447 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -671.857546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.857546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.480295 (E_RNA) where: Base-Base interactions energy: -454.948 where: short stacking energy: -194.601 Base-Backbone interact. energy: -0.214 local terms energy: -218.318275 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 1.623 (S_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: 233 Temperature: 1.150000 Total energy: -670.830532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.830532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.654680 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -199.315 Base-Backbone interact. energy: -0.921 local terms energy: -234.937077 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -624.934505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.934505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.270262 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -177.791 Base-Backbone interact. energy: 0.617 local terms energy: -208.010849 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -613.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954421 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -166.451 Base-Backbone interact. energy: 1.168 local terms energy: -197.371727 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 2.719 (S_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: 233 Temperature: 1.300000 Total energy: -599.969812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.969812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811527 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -163.709 Base-Backbone interact. energy: -1.106 local terms energy: -213.526793 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -582.538150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199568 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -179.028 Base-Backbone interact. energy: -1.139 local terms energy: -156.177229 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -826.516414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.516414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.039858 (E_RNA) where: Base-Base interactions energy: -565.141 where: short stacking energy: -233.360 Base-Backbone interact. energy: 0.819 local terms energy: -263.718204 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -803.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.345871 (E_RNA) where: Base-Base interactions energy: -539.794 where: short stacking energy: -234.740 Base-Backbone interact. energy: -0.906 local terms energy: -264.646288 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -76.359 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -755.931117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.931117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.305960 (E_RNA) where: Base-Base interactions energy: -508.179 where: short stacking energy: -220.612 Base-Backbone interact. energy: -0.977 local terms energy: -248.149511 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -769.867320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.867320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.572223 (E_RNA) where: Base-Base interactions energy: -533.621 where: short stacking energy: -237.374 Base-Backbone interact. energy: -0.758 local terms energy: -237.192756 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -671.530466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.530466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.357296 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -202.359 Base-Backbone interact. energy: -0.138 local terms energy: -233.419116 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -650.085854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.085854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.226694 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -176.761 Base-Backbone interact. energy: 0.537 local terms energy: -229.387944 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 1.141 (S_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: 234 Temperature: 1.200000 Total energy: -647.063025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.063025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.292583 (E_RNA) where: Base-Base interactions energy: -461.353 where: short stacking energy: -192.461 Base-Backbone interact. energy: -2.527 local terms energy: -184.413084 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -592.355800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872672 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.519 local terms energy: -192.427973 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -601.753946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852477 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.247 local terms energy: -203.960597 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -564.029317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215181 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -145.843 Base-Backbone interact. energy: -1.106 local terms energy: -192.317126 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -816.617845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.617845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.610776 (E_RNA) where: Base-Base interactions energy: -566.042 where: short stacking energy: -236.060 Base-Backbone interact. energy: -0.442 local terms energy: -251.126862 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -768.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.386802 (E_RNA) where: Base-Base interactions energy: -515.129 where: short stacking energy: -217.004 Base-Backbone interact. energy: -1.193 local terms energy: -253.064976 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -790.349898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.349898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.379574 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -223.554 Base-Backbone interact. energy: -0.313 local terms energy: -251.641981 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -768.983003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.983003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.439679 (E_RNA) where: Base-Base interactions energy: -516.100 where: short stacking energy: -220.069 Base-Backbone interact. energy: -1.526 local terms energy: -251.814617 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -673.463232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.463232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.127119 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -194.852 Base-Backbone interact. energy: -0.130 local terms energy: -241.797939 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -671.227384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.227384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.608051 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.545 local terms energy: -223.666653 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -639.958122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.958122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.636458 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.491 local terms energy: -213.258297 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -604.157307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735230 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.246 local terms energy: -202.447056 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 1.578 (S_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: 235 Temperature: 1.300000 Total energy: -600.889814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406080 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.259 local terms energy: -202.806462 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -571.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314083 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -157.256 Base-Backbone interact. energy: 1.078 local terms energy: -193.895684 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -818.214270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.214270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.401788 (E_RNA) where: Base-Base interactions energy: -558.642 where: short stacking energy: -231.465 Base-Backbone interact. energy: -0.815 local terms energy: -259.944367 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -763.985106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.985106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.944252 (E_RNA) where: Base-Base interactions energy: -514.638 where: short stacking energy: -212.213 Base-Backbone interact. energy: -0.978 local terms energy: -250.328488 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: 1.959 (S_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: 236 Temperature: 1.000000 Total energy: -794.948783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.948783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.387966 (E_RNA) where: Base-Base interactions energy: -534.730 where: short stacking energy: -228.769 Base-Backbone interact. energy: 0.347 local terms energy: -262.004788 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -773.207219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.550440 (E_RNA) where: Base-Base interactions energy: -535.698 where: short stacking energy: -214.330 Base-Backbone interact. energy: -1.415 local terms energy: -237.437007 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -698.213502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.213502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.557054 (E_RNA) where: Base-Base interactions energy: -469.957 where: short stacking energy: -214.176 Base-Backbone interact. energy: 2.360 local terms energy: -231.959832 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -671.562715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.562715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.439963 (E_RNA) where: Base-Base interactions energy: -452.016 where: short stacking energy: -200.832 Base-Backbone interact. energy: -1.047 local terms energy: -219.376867 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -642.732695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.732695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.279447 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -182.217 Base-Backbone interact. energy: 2.483 local terms energy: -222.307125 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 1.547 (S_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: 236 Temperature: 1.250000 Total energy: -595.492060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768790 (E_RNA) where: Base-Base interactions energy: -395.135 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.018 local terms energy: -201.615519 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -598.707177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.707177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018663 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -159.779 Base-Backbone interact. energy: 1.523 local terms energy: -177.877249 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -598.618018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385758 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.695 local terms energy: -197.649761 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -812.524404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.524404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.288459 (E_RNA) where: Base-Base interactions energy: -557.347 where: short stacking energy: -243.504 Base-Backbone interact. energy: -0.078 local terms energy: -255.863525 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 0.764 (S_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: 237 Temperature: 0.950000 Total energy: -814.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.382603 (E_RNA) where: Base-Base interactions energy: -557.463 where: short stacking energy: -231.018 Base-Backbone interact. energy: 1.352 local terms energy: -261.271191 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -745.653296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.653296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.163991 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -212.752 Base-Backbone interact. energy: -0.611 local terms energy: -234.001549 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -769.967380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.967380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.495291 (E_RNA) where: Base-Base interactions energy: -520.721 where: short stacking energy: -216.948 Base-Backbone interact. energy: -0.042 local terms energy: -249.732954 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -710.782771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.782771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.465602 (E_RNA) where: Base-Base interactions energy: -486.957 where: short stacking energy: -204.212 Base-Backbone interact. energy: -2.765 local terms energy: -221.743437 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -641.030232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.030232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.647590 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -178.440 Base-Backbone interact. energy: 0.089 local terms energy: -229.408303 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -629.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.754311 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.410 local terms energy: -208.677945 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -615.490746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.593768 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -174.800 Base-Backbone interact. energy: -1.031 local terms energy: -200.537927 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -583.942571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074419 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -159.172 Base-Backbone interact. energy: -2.467 local terms energy: -190.229919 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 1.132 (S_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: 237 Temperature: 1.350000 Total energy: -565.317989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837395 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -144.676 Base-Backbone interact. energy: 0.502 local terms energy: -188.712822 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -845.671911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.671911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.901149 (E_RNA) where: Base-Base interactions energy: -577.399 where: short stacking energy: -245.057 Base-Backbone interact. energy: -0.318 local terms energy: -268.184803 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -818.216166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.216166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.065824 (E_RNA) where: Base-Base interactions energy: -559.965 where: short stacking energy: -242.589 Base-Backbone interact. energy: 0.717 local terms energy: -259.817540 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -787.157031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.157031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.127597 (E_RNA) where: Base-Base interactions energy: -545.121 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.761 local terms energy: -242.245879 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -727.148800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.148800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.871917 (E_RNA) where: Base-Base interactions energy: -498.898 where: short stacking energy: -213.766 Base-Backbone interact. energy: 0.096 local terms energy: -229.070528 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -665.361512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.361512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.122193 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -185.670 Base-Backbone interact. energy: 0.907 local terms energy: -222.185593 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -644.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.390369 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -186.017 Base-Backbone interact. energy: -1.555 local terms energy: -236.019893 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -624.116329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.641968 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -173.824 Base-Backbone interact. energy: 0.386 local terms energy: -205.686401 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -597.751310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643137 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -161.947 Base-Backbone interact. energy: 0.143 local terms energy: -206.262619 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -595.695213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040495 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -178.029 Base-Backbone interact. energy: -0.689 local terms energy: -196.122638 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -580.235891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404723 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -164.536 Base-Backbone interact. energy: 1.411 local terms energy: -197.390063 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -824.863017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.863017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.849725 (E_RNA) where: Base-Base interactions energy: -566.782 where: short stacking energy: -253.010 Base-Backbone interact. energy: -0.675 local terms energy: -259.392583 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: 1.987 (S_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: 239 Temperature: 0.950000 Total energy: -808.502320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.502320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.691143 (E_RNA) where: Base-Base interactions energy: -545.589 where: short stacking energy: -235.943 Base-Backbone interact. energy: -0.893 local terms energy: -263.209900 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -75.694 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -788.991851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.991851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.528461 (E_RNA) where: Base-Base interactions energy: -533.846 where: short stacking energy: -222.086 Base-Backbone interact. energy: -1.322 local terms energy: -254.360460 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -740.097649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.097649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.821605 (E_RNA) where: Base-Base interactions energy: -512.501 where: short stacking energy: -213.039 Base-Backbone interact. energy: -1.208 local terms energy: -227.112719 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -657.450232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.450232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.439701 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -192.872 Base-Backbone interact. energy: -0.476 local terms energy: -230.205270 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -647.939024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.939024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.680773 (E_RNA) where: Base-Base interactions energy: -445.748 where: short stacking energy: -187.466 Base-Backbone interact. energy: -1.165 local terms energy: -202.767281 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -621.649656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.649656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.748598 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -178.353 Base-Backbone interact. energy: -1.227 local terms energy: -202.620861 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -617.022857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.022857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.377146 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -176.602 Base-Backbone interact. energy: 2.062 local terms energy: -193.165017 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -608.718325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298508 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -180.781 Base-Backbone interact. energy: -0.518 local terms energy: -208.091123 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -598.662489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567055 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -176.240 Base-Backbone interact. energy: -2.538 local terms energy: -182.401826 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -830.632411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.632411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.747863 (E_RNA) where: Base-Base interactions energy: -567.309 where: short stacking energy: -227.216 Base-Backbone interact. energy: -1.125 local terms energy: -264.313930 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 2.115 (S_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: 240 Temperature: 0.950000 Total energy: -799.462407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.462407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.961671 (E_RNA) where: Base-Base interactions energy: -555.193 where: short stacking energy: -235.391 Base-Backbone interact. energy: -0.799 local terms energy: -244.970086 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: 1.499 (S_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: 240 Temperature: 1.000000 Total energy: -789.526346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.526346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.803105 (E_RNA) where: Base-Base interactions energy: -555.371 where: short stacking energy: -223.066 Base-Backbone interact. energy: -1.666 local terms energy: -233.766324 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -751.710911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.710911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.393669 (E_RNA) where: Base-Base interactions energy: -517.462 where: short stacking energy: -217.275 Base-Backbone interact. energy: -1.299 local terms energy: -233.632543 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -657.204839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.204839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.345149 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -192.062 Base-Backbone interact. energy: -0.150 local terms energy: -216.679491 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -654.150226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.150226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.224578 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -186.084 Base-Backbone interact. energy: -0.907 local terms energy: -226.915409 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -622.290398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.290398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.506965 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -196.429 Base-Backbone interact. energy: -0.552 local terms energy: -199.964465 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -618.268430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.268430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.389816 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.349 local terms energy: -206.105603 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -625.142134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.142134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.469494 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.287 local terms energy: -203.636732 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -572.118182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178382 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -163.178 Base-Backbone interact. energy: -1.027 local terms energy: -177.018043 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. 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: -822.548166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.548166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.076731 (E_RNA) where: Base-Base interactions energy: -559.172 where: short stacking energy: -245.492 Base-Backbone interact. energy: -0.514 local terms energy: -264.390111 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 1.529 (S_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: 241 Temperature: 0.950000 Total energy: -805.475232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.475232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.814544 (E_RNA) where: Base-Base interactions energy: -561.026 where: short stacking energy: -250.179 Base-Backbone interact. energy: -1.284 local terms energy: -244.504095 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -72.475 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -799.287683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.287683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.848752 (E_RNA) where: Base-Base interactions energy: -550.357 where: short stacking energy: -232.544 Base-Backbone interact. energy: -0.796 local terms energy: -248.695823 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -759.225666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.225666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.877694 (E_RNA) where: Base-Base interactions energy: -520.502 where: short stacking energy: -208.369 Base-Backbone interact. energy: 1.051 local terms energy: -240.426746 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -658.270620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.270620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.704524 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -195.215 Base-Backbone interact. energy: -0.468 local terms energy: -222.946094 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -660.605851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.605851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.545415 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -178.665 Base-Backbone interact. energy: 0.636 local terms energy: -223.281901 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -629.600028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.600028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.903432 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -180.166 Base-Backbone interact. energy: 1.159 local terms energy: -208.970478 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -607.197045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.197045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.362392 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.504 local terms energy: -184.609908 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 2.165 (S_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: 241 Temperature: 1.300000 Total energy: -582.690993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016479 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.740 local terms energy: -193.953957 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. 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: -562.214799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396657 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.821 local terms energy: -189.307768 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -825.996262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.996262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.532592 (E_RNA) where: Base-Base interactions energy: -573.784 where: short stacking energy: -250.247 Base-Backbone interact. energy: -0.680 local terms energy: -252.068804 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -801.484942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.484942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.972057 (E_RNA) where: Base-Base interactions energy: -553.207 where: short stacking energy: -223.916 Base-Backbone interact. energy: -0.379 local terms energy: -249.385700 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -803.569645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.569645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.804294 (E_RNA) where: Base-Base interactions energy: -547.529 where: short stacking energy: -231.556 Base-Backbone interact. energy: -0.056 local terms energy: -256.219781 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -715.458335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.458335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.199121 (E_RNA) where: Base-Base interactions energy: -483.864 where: short stacking energy: -201.978 Base-Backbone interact. energy: -0.374 local terms energy: -231.960943 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -663.313315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.313315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.601195 (E_RNA) where: Base-Base interactions energy: -454.639 where: short stacking energy: -188.478 Base-Backbone interact. energy: -2.317 local terms energy: -207.645799 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -655.449253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.449253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.685936 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -195.300 Base-Backbone interact. energy: -0.563 local terms energy: -229.511800 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -626.990521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.990521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.426749 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -184.692 Base-Backbone interact. energy: 2.320 local terms energy: -206.139397 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. 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: -615.871974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.871974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.532815 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -178.219 Base-Backbone interact. energy: 1.543 local terms energy: -203.105093 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 1.661 (S_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: 242 Temperature: 1.300000 Total energy: -589.077693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230434 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -161.349 Base-Backbone interact. energy: -1.649 local terms energy: -185.074163 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -585.819103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764389 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.081 local terms energy: -206.230509 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. 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: -816.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.395782 (E_RNA) where: Base-Base interactions energy: -551.878 where: short stacking energy: -237.086 Base-Backbone interact. energy: -0.500 local terms energy: -266.017165 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -830.362650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.362650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.771669 (E_RNA) where: Base-Base interactions energy: -572.197 where: short stacking energy: -251.931 Base-Backbone interact. energy: -0.460 local terms energy: -259.114623 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: 1.409 (S_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: 243 Temperature: 1.000000 Total energy: -773.672336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.672336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.869696 (E_RNA) where: Base-Base interactions energy: -522.859 where: short stacking energy: -225.247 Base-Backbone interact. energy: 0.178 local terms energy: -252.189036 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -70.378 Dist. restrs. and SS energy: 1.197 (S_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: 243 Temperature: 1.050000 Total energy: -660.313395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.313395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.864943 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -194.025 Base-Backbone interact. energy: -0.057 local terms energy: -220.857048 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -721.146505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.146505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.414312 (E_RNA) where: Base-Base interactions energy: -496.740 where: short stacking energy: -223.520 Base-Backbone interact. energy: -0.331 local terms energy: -224.343230 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -652.765985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.765985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.193235 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -195.391 Base-Backbone interact. energy: -0.138 local terms energy: -225.062831 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. 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: -614.782099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.782099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.190993 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -174.844 Base-Backbone interact. energy: -1.316 local terms energy: -186.805897 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 1.409 (S_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: 243 Temperature: 1.250000 Total energy: -615.133269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.133269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.446743 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -177.349 Base-Backbone interact. energy: -2.598 local terms energy: -208.088094 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -601.711321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090748 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -156.975 Base-Backbone interact. energy: 3.381 local terms energy: -220.247740 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -571.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312110 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.551 local terms energy: -175.944442 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -832.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.518036 (E_RNA) where: Base-Base interactions energy: -575.685 where: short stacking energy: -238.174 Base-Backbone interact. energy: -0.444 local terms energy: -257.388960 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -803.469938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.469938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.057036 (E_RNA) where: Base-Base interactions energy: -541.727 where: short stacking energy: -233.466 Base-Backbone interact. energy: -1.057 local terms energy: -261.273861 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -74.765 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -797.245350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.245350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.421573 (E_RNA) where: Base-Base interactions energy: -549.414 where: short stacking energy: -230.267 Base-Backbone interact. energy: -1.103 local terms energy: -248.904519 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -677.151225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.151225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.179722 (E_RNA) where: Base-Base interactions energy: -451.678 where: short stacking energy: -199.212 Base-Backbone interact. energy: -1.234 local terms energy: -225.267511 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -709.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.235031 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -204.176 Base-Backbone interact. energy: -0.582 local terms energy: -227.808049 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: 1.528 (S_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: 244 Temperature: 1.150000 Total energy: -642.240488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.240488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.075997 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -187.972 Base-Backbone interact. energy: 1.962 local terms energy: -223.384295 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. 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: -630.341053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.341053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.594674 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.518 local terms energy: -204.569746 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -612.346424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590009 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -177.603 Base-Backbone interact. energy: 1.834 local terms energy: -198.638550 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -595.349531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627397 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -167.501 Base-Backbone interact. energy: -2.091 local terms energy: -201.371587 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. 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: -555.997656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321025 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.495 local terms energy: -168.306536 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -817.988849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.988849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.461008 (E_RNA) where: Base-Base interactions energy: -559.149 where: short stacking energy: -237.795 Base-Backbone interact. energy: -0.409 local terms energy: -260.903671 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -789.814498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.814498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.787642 (E_RNA) where: Base-Base interactions energy: -531.012 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.846 local terms energy: -258.929637 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -782.394539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.394539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.824483 (E_RNA) where: Base-Base interactions energy: -536.864 where: short stacking energy: -227.235 Base-Backbone interact. energy: -0.034 local terms energy: -246.926096 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -727.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.640522 (E_RNA) where: Base-Base interactions energy: -492.899 where: short stacking energy: -219.626 Base-Backbone interact. energy: -0.597 local terms energy: -235.144025 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -686.292250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.292250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.126440 (E_RNA) where: Base-Base interactions energy: -469.938 where: short stacking energy: -203.932 Base-Backbone interact. energy: -0.376 local terms energy: -216.813047 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -632.666431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.666431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.658642 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -184.457 Base-Backbone interact. energy: 1.952 local terms energy: -205.110014 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -652.272825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.272825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.965642 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -177.486 Base-Backbone interact. energy: 0.779 local terms energy: -214.201681 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -618.687578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.687578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.709295 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.444 local terms energy: -208.379067 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. 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: -607.341299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645445 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -180.639 Base-Backbone interact. energy: -0.077 local terms energy: -215.051356 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -565.355869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613090 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.976 local terms energy: -160.377802 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -801.566590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.566590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.397587 (E_RNA) where: Base-Base interactions energy: -552.578 where: short stacking energy: -221.840 Base-Backbone interact. energy: -0.919 local terms energy: -249.900197 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -808.840868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.840868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.853640 (E_RNA) where: Base-Base interactions energy: -549.071 where: short stacking energy: -233.082 Base-Backbone interact. energy: -1.178 local terms energy: -260.604737 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -798.094737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.094737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.634582 (E_RNA) where: Base-Base interactions energy: -551.879 where: short stacking energy: -222.830 Base-Backbone interact. energy: -0.230 local terms energy: -247.524973 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -732.964467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.964467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.826557 (E_RNA) where: Base-Base interactions energy: -506.013 where: short stacking energy: -206.046 Base-Backbone interact. energy: -0.723 local terms energy: -227.090439 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -699.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.373993 (E_RNA) where: Base-Base interactions energy: -459.144 where: short stacking energy: -182.115 Base-Backbone interact. energy: -0.656 local terms energy: -240.573964 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 1.055 (S_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: 246 Temperature: 1.150000 Total energy: -655.354485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.354485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.364141 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -185.094 Base-Backbone interact. energy: 0.453 local terms energy: -234.546559 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. 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: -659.861576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.861576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.299424 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.147 local terms energy: -222.475484 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -620.005314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.005314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.417460 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -191.722 Base-Backbone interact. energy: -0.800 local terms energy: -200.495415 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -614.193532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980379 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -176.788 Base-Backbone interact. energy: 1.917 local terms energy: -209.561828 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -577.055108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661113 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -169.756 Base-Backbone interact. energy: -1.254 local terms energy: -182.840345 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -807.229694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.229694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.132202 (E_RNA) where: Base-Base interactions energy: -552.335 where: short stacking energy: -239.834 Base-Backbone interact. energy: -0.549 local terms energy: -256.248336 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -814.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.145155 (E_RNA) where: Base-Base interactions energy: -562.920 where: short stacking energy: -241.603 Base-Backbone interact. energy: -1.289 local terms energy: -251.936394 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -793.560043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.560043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.196804 (E_RNA) where: Base-Base interactions energy: -546.087 where: short stacking energy: -227.424 Base-Backbone interact. energy: 0.963 local terms energy: -250.073377 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -740.115033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.115033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.694096 (E_RNA) where: Base-Base interactions energy: -500.088 where: short stacking energy: -209.045 Base-Backbone interact. energy: -1.192 local terms energy: -241.413863 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -680.936211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.936211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.329652 (E_RNA) where: Base-Base interactions energy: -464.413 where: short stacking energy: -194.091 Base-Backbone interact. energy: -0.527 local terms energy: -217.389392 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -639.768560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.768560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.434351 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -173.081 Base-Backbone interact. energy: 5.544 local terms energy: -217.176054 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -625.811106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.811106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.836507 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -169.164 Base-Backbone interact. energy: 0.638 local terms energy: -205.638025 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -631.840310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.840310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.851107 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.190 local terms energy: -215.880960 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -604.359746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042380 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.886 local terms energy: -194.845457 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -577.106519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181687 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -161.416 Base-Backbone interact. energy: -1.328 local terms energy: -194.437650 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -813.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.404372 (E_RNA) where: Base-Base interactions energy: -571.712 where: short stacking energy: -240.569 Base-Backbone interact. energy: -0.284 local terms energy: -242.408753 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -808.676393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.676393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.219909 (E_RNA) where: Base-Base interactions energy: -550.264 where: short stacking energy: -244.964 Base-Backbone interact. energy: -0.200 local terms energy: -259.755708 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 1.544 (S_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: 248 Temperature: 1.000000 Total energy: -795.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.797500 (E_RNA) where: Base-Base interactions energy: -546.988 where: short stacking energy: -251.110 Base-Backbone interact. energy: -0.135 local terms energy: -250.675062 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -741.017195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.017195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.637008 (E_RNA) where: Base-Base interactions energy: -496.008 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.115 local terms energy: -245.513928 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -651.741989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.741989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.867629 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -185.536 Base-Backbone interact. energy: -0.228 local terms energy: -233.114641 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -672.396063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.396063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.707149 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -193.753 Base-Backbone interact. energy: -1.120 local terms energy: -225.015799 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -634.500933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.500933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.624940 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -182.988 Base-Backbone interact. energy: 1.262 local terms energy: -212.238851 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 3.124 (S_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: 248 Temperature: 1.250000 Total energy: -627.251679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.251679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.132659 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -187.754 Base-Backbone interact. energy: -0.969 local terms energy: -222.074716 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -592.512709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.512709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262580 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -178.299 Base-Backbone interact. energy: 0.951 local terms energy: -187.215583 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 5.750 (S_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: -563.743466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218363 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -166.694 Base-Backbone interact. energy: 0.945 local terms energy: -182.514143 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 1.475 (S_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: 249 Temperature: 0.900000 Total energy: -809.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.407971 (E_RNA) where: Base-Base interactions energy: -548.739 where: short stacking energy: -231.588 Base-Backbone interact. energy: -0.781 local terms energy: -261.887866 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -72.659 Dist. restrs. and SS energy: 1.697 (S_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: 249 Temperature: 0.950000 Total energy: -816.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.406350 (E_RNA) where: Base-Base interactions energy: -566.779 where: short stacking energy: -242.906 Base-Backbone interact. energy: -3.152 local terms energy: -248.475986 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -781.094038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.094038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.092590 (E_RNA) where: Base-Base interactions energy: -523.413 where: short stacking energy: -214.378 Base-Backbone interact. energy: -2.448 local terms energy: -256.231961 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -755.258223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.258223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.079197 (E_RNA) where: Base-Base interactions energy: -518.569 where: short stacking energy: -216.398 Base-Backbone interact. energy: -0.511 local terms energy: -237.999765 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -656.752504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.752504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.886230 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -201.765 Base-Backbone interact. energy: -0.183 local terms energy: -229.646829 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -649.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.705069 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -175.187 Base-Backbone interact. energy: -1.143 local terms energy: -230.800869 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 1.739 (S_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: 249 Temperature: 1.200000 Total energy: -632.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.471256 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -179.232 Base-Backbone interact. energy: 2.115 local terms energy: -210.983691 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 1.490 (S_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: 249 Temperature: 1.250000 Total energy: -631.173193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.173193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.495066 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.544 local terms energy: -211.361920 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -586.284330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.284330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132005 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.229 local terms energy: -196.886078 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -562.377702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101428 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -150.221 Base-Backbone interact. energy: 0.659 local terms energy: -167.079174 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -836.426418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.426418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.236425 (E_RNA) where: Base-Base interactions energy: -576.874 where: short stacking energy: -247.158 Base-Backbone interact. energy: 0.982 local terms energy: -262.344625 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: 1.810 (S_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: 250 Temperature: 0.950000 Total energy: -808.801000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.801000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.725142 (E_RNA) where: Base-Base interactions energy: -556.380 where: short stacking energy: -229.087 Base-Backbone interact. energy: 0.423 local terms energy: -253.768220 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -807.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.266126 (E_RNA) where: Base-Base interactions energy: -552.728 where: short stacking energy: -240.731 Base-Backbone interact. energy: -0.223 local terms energy: -255.315591 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -78.237 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -750.037667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.037667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.932815 (E_RNA) where: Base-Base interactions energy: -494.800 where: short stacking energy: -211.207 Base-Backbone interact. energy: -1.445 local terms energy: -255.688229 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -73.470 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -673.346826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.346826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.788271 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -206.568 Base-Backbone interact. energy: -0.419 local terms energy: -223.690417 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -639.603537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.603537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.122125 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.119 local terms energy: -238.560712 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -664.474072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.474072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.250728 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -193.048 Base-Backbone interact. energy: 0.517 local terms energy: -229.543450 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -593.110785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148918 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -171.109 Base-Backbone interact. energy: 0.353 local terms energy: -190.506365 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -576.488657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730217 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -162.936 Base-Backbone interact. energy: -1.084 local terms energy: -185.757150 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -587.837573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727439 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.496 local terms energy: -194.276559 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -842.957873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.957873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.158161 (E_RNA) where: Base-Base interactions energy: -580.749 where: short stacking energy: -229.256 Base-Backbone interact. energy: -0.306 local terms energy: -264.103466 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 2.200 (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: 251 Temperature: 0.950000 Total energy: -790.523037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.523037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.257305 (E_RNA) where: Base-Base interactions energy: -532.860 where: short stacking energy: -227.588 Base-Backbone interact. energy: -0.205 local terms energy: -259.192486 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -810.169772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.169772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.542088 (E_RNA) where: Base-Base interactions energy: -553.224 where: short stacking energy: -237.824 Base-Backbone interact. energy: 0.544 local terms energy: -258.862218 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -754.958810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.958810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.820601 (E_RNA) where: Base-Base interactions energy: -527.077 where: short stacking energy: -210.188 Base-Backbone interact. energy: -0.373 local terms energy: -228.370268 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -682.307882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.307882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.153745 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -213.902 Base-Backbone interact. energy: -0.098 local terms energy: -234.819427 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -636.130946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.130946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.420796 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -193.774 Base-Backbone interact. energy: -0.930 local terms energy: -226.520960 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -644.423013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.820191 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -190.202 Base-Backbone interact. energy: -0.390 local terms energy: -218.133619 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -631.539132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.539132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.909909 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.824 local terms energy: -208.398343 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -602.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157539 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -192.066 Base-Backbone interact. energy: 1.511 local terms energy: -192.745500 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -593.806096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384157 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -168.060 Base-Backbone interact. energy: -1.149 local terms energy: -183.105260 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -838.344395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.344395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.321419 (E_RNA) where: Base-Base interactions energy: -577.277 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.379 local terms energy: -263.666100 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 3.977 (S_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: 252 Temperature: 0.950000 Total energy: -790.694073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.694073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.083916 (E_RNA) where: Base-Base interactions energy: -544.940 where: short stacking energy: -213.400 Base-Backbone interact. energy: -0.682 local terms energy: -246.461423 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -789.886788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.886788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.778562 (E_RNA) where: Base-Base interactions energy: -536.219 where: short stacking energy: -223.296 Base-Backbone interact. energy: -0.943 local terms energy: -254.616423 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -712.139178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.139178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.709408 (E_RNA) where: Base-Base interactions energy: -486.205 where: short stacking energy: -212.946 Base-Backbone interact. energy: -2.326 local terms energy: -225.178535 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -660.631300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.631300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.159106 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -194.514 Base-Backbone interact. energy: -1.627 local terms energy: -225.575153 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -648.068902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.645314 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.021 local terms energy: -225.790609 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -616.341239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600603 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -180.742 Base-Backbone interact. energy: 0.170 local terms energy: -205.333599 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -628.130940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.130940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.082465 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -192.119 Base-Backbone interact. energy: -0.656 local terms energy: -202.624389 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -592.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564802 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -170.765 Base-Backbone interact. energy: -1.030 local terms energy: -199.841701 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 0.922 (S_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: 252 Temperature: 1.350000 Total energy: -562.558560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287219 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -165.023 Base-Backbone interact. energy: 0.372 local terms energy: -176.484658 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -832.945371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.945371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.436084 (E_RNA) where: Base-Base interactions energy: -570.093 where: short stacking energy: -245.038 Base-Backbone interact. energy: 0.217 local terms energy: -266.559491 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -81.591 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -808.009588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.009588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.547926 (E_RNA) where: Base-Base interactions energy: -561.469 where: short stacking energy: -225.399 Base-Backbone interact. energy: -0.167 local terms energy: -247.911348 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -775.391887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.391887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.973700 (E_RNA) where: Base-Base interactions energy: -551.598 where: short stacking energy: -227.854 Base-Backbone interact. energy: -0.689 local terms energy: -224.687098 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -718.314534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.314534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.035417 (E_RNA) where: Base-Base interactions energy: -493.802 where: short stacking energy: -215.041 Base-Backbone interact. energy: 0.532 local terms energy: -226.765902 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -657.059478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.059478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.665141 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -195.317 Base-Backbone interact. energy: -1.494 local terms energy: -215.643637 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -663.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.948419 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -196.356 Base-Backbone interact. energy: 0.235 local terms energy: -223.576888 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -656.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.368057 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -187.821 Base-Backbone interact. energy: -1.254 local terms energy: -229.651975 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -622.636602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.636602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.767316 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -187.637 Base-Backbone interact. energy: -1.681 local terms energy: -199.063972 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -592.835004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.150048 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.168 local terms energy: -207.009933 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -574.359103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093773 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.270 local terms energy: -186.649845 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -851.815496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.815496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.952762 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -249.981 Base-Backbone interact. energy: -0.857 local terms energy: -265.781990 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -80.036 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -809.712886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.712886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.953767 (E_RNA) where: Base-Base interactions energy: -549.180 where: short stacking energy: -232.160 Base-Backbone interact. energy: -1.349 local terms energy: -260.424348 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -773.046054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.046054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.550338 (E_RNA) where: Base-Base interactions energy: -519.655 where: short stacking energy: -233.066 Base-Backbone interact. energy: -0.864 local terms energy: -254.031669 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -758.908713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.908713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.924347 (E_RNA) where: Base-Base interactions energy: -506.962 where: short stacking energy: -208.439 Base-Backbone interact. energy: -2.197 local terms energy: -250.766165 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -652.328399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.328399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.854119 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -178.876 Base-Backbone interact. energy: 2.305 local terms energy: -240.190257 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -656.360008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.360008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.758629 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -194.993 Base-Backbone interact. energy: -2.314 local terms energy: -223.943854 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -621.472311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.472311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.238636 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.556 local terms energy: -215.644889 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -620.183799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.183799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.431888 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -184.374 Base-Backbone interact. energy: -0.886 local terms energy: -186.429657 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -605.281956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632679 (E_RNA) where: Base-Base interactions energy: -381.441 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.456 local terms energy: -223.736048 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -595.490505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647118 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -186.965 Base-Backbone interact. energy: 3.745 local terms energy: -195.021831 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -825.457802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.457802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.731805 (E_RNA) where: Base-Base interactions energy: -552.001 where: short stacking energy: -248.295 Base-Backbone interact. energy: -0.532 local terms energy: -275.198585 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: 2.274 (S_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: 255 Temperature: 0.950000 Total energy: -793.119013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.119013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.273351 (E_RNA) where: Base-Base interactions energy: -535.848 where: short stacking energy: -234.028 Base-Backbone interact. energy: 0.377 local terms energy: -258.801970 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -784.390451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.390451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.020810 (E_RNA) where: Base-Base interactions energy: -548.454 where: short stacking energy: -247.249 Base-Backbone interact. energy: 2.226 local terms energy: -239.793497 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -73.184 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -755.377868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.377868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.364142 (E_RNA) where: Base-Base interactions energy: -516.541 where: short stacking energy: -222.658 Base-Backbone interact. energy: -0.450 local terms energy: -239.372875 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -663.599615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.599615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.152734 (E_RNA) where: Base-Base interactions energy: -464.214 where: short stacking energy: -203.065 Base-Backbone interact. energy: -0.074 local terms energy: -200.864715 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -648.529225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.529225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.653258 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -191.031 Base-Backbone interact. energy: 0.618 local terms energy: -221.940932 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -624.481152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.481152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.292151 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.718 local terms energy: -196.998657 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -614.297853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535330 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -179.525 Base-Backbone interact. energy: -1.459 local terms energy: -186.666895 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -573.852776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597826 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -175.401 Base-Backbone interact. energy: 0.125 local terms energy: -182.005696 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -576.091620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194404 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -162.890 Base-Backbone interact. energy: 0.817 local terms energy: -176.712631 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -825.611500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.074711 (E_RNA) where: Base-Base interactions energy: -567.135 where: short stacking energy: -236.040 Base-Backbone interact. energy: -1.586 local terms energy: -257.353903 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -792.030933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.030933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.622377 (E_RNA) where: Base-Base interactions energy: -542.964 where: short stacking energy: -222.494 Base-Backbone interact. energy: 0.945 local terms energy: -250.603471 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -797.810905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.810905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.250600 (E_RNA) where: Base-Base interactions energy: -543.944 where: short stacking energy: -219.214 Base-Backbone interact. energy: 0.553 local terms energy: -255.860005 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -756.107357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.107357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.872717 (E_RNA) where: Base-Base interactions energy: -518.340 where: short stacking energy: -211.422 Base-Backbone interact. energy: 5.007 local terms energy: -243.539343 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -671.353330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.197363 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -202.686 Base-Backbone interact. energy: -0.276 local terms energy: -234.359982 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -636.778636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.778636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.703986 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -188.105 Base-Backbone interact. energy: 5.300 local terms energy: -216.133041 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -628.963004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.963004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.461760 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.952 local terms energy: -205.635430 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -617.700864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.700864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.521054 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.362 local terms energy: -208.586396 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -612.400695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.785422 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -180.703 Base-Backbone interact. energy: -0.729 local terms energy: -197.248452 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 3.385 (S_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: 256 Temperature: 1.350000 Total energy: -587.008582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781108 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -162.203 Base-Backbone interact. energy: -1.098 local terms energy: -196.258404 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -843.296916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.296916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.532379 (E_RNA) where: Base-Base interactions energy: -574.966 where: short stacking energy: -243.442 Base-Backbone interact. energy: -0.968 local terms energy: -268.598768 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -795.589502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.589502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.860322 (E_RNA) where: Base-Base interactions energy: -546.424 where: short stacking energy: -226.555 Base-Backbone interact. energy: 0.232 local terms energy: -249.667835 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -782.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.410055 (E_RNA) where: Base-Base interactions energy: -539.098 where: short stacking energy: -225.345 Base-Backbone interact. energy: -0.938 local terms energy: -243.374391 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -766.243739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.243739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.336076 (E_RNA) where: Base-Base interactions energy: -546.643 where: short stacking energy: -234.334 Base-Backbone interact. energy: -0.116 local terms energy: -220.577084 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 1.092 (S_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: 257 Temperature: 1.100000 Total energy: -650.395042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.395042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.314735 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.607 local terms energy: -222.112516 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -641.164939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.164939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.342836 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.890 local terms energy: -217.548303 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -613.380526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.380526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.918960 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -177.343 Base-Backbone interact. energy: 1.639 local terms energy: -208.567411 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -629.121588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.121588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.307066 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -170.137 Base-Backbone interact. energy: -1.030 local terms energy: -218.311261 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: 1.185 (S_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: 257 Temperature: 1.300000 Total energy: -593.776737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839329 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -174.510 Base-Backbone interact. energy: -1.575 local terms energy: -193.130518 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 1.063 (S_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: 257 Temperature: 1.350000 Total energy: -585.959761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187014 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -172.157 Base-Backbone interact. energy: 2.110 local terms energy: -195.622367 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -832.125499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.125499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.949120 (E_RNA) where: Base-Base interactions energy: -574.439 where: short stacking energy: -255.749 Base-Backbone interact. energy: 1.736 local terms energy: -261.245903 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -810.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.770285 (E_RNA) where: Base-Base interactions energy: -560.171 where: short stacking energy: -240.236 Base-Backbone interact. energy: -0.499 local terms energy: -250.101068 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -791.945679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.945679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.335971 (E_RNA) where: Base-Base interactions energy: -557.198 where: short stacking energy: -236.147 Base-Backbone interact. energy: -3.766 local terms energy: -234.372002 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: 3.390 (S_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: 258 Temperature: 1.050000 Total energy: -752.390854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.390854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.611540 (E_RNA) where: Base-Base interactions energy: -518.404 where: short stacking energy: -222.892 Base-Backbone interact. energy: -0.902 local terms energy: -234.305714 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -655.967300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.967300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.907779 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -189.536 Base-Backbone interact. energy: 0.819 local terms energy: -224.996886 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -662.634902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.634902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.475217 (E_RNA) where: Base-Base interactions energy: -454.145 where: short stacking energy: -201.455 Base-Backbone interact. energy: 2.673 local terms energy: -213.003032 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -619.320971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.320971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.769511 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.511 local terms energy: -208.243096 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -593.828374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697390 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.951 local terms energy: -192.020157 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -624.732750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.732750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.627288 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -179.507 Base-Backbone interact. energy: -0.286 local terms energy: -202.776742 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -579.615839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839417 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.142 local terms energy: -192.101510 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -845.278682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.278682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.146876 (E_RNA) where: Base-Base interactions energy: -577.776 where: short stacking energy: -253.885 Base-Backbone interact. energy: -1.288 local terms energy: -267.082470 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -794.470175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.470175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.784471 (E_RNA) where: Base-Base interactions energy: -553.452 where: short stacking energy: -242.050 Base-Backbone interact. energy: -0.794 local terms energy: -241.538155 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -756.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.783652 (E_RNA) where: Base-Base interactions energy: -524.538 where: short stacking energy: -229.138 Base-Backbone interact. energy: -1.131 local terms energy: -232.114801 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -757.226799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.226799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.263978 (E_RNA) where: Base-Base interactions energy: -517.201 where: short stacking energy: -214.651 Base-Backbone interact. energy: -1.349 local terms energy: -239.713849 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -655.121630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.121630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.339583 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -195.051 Base-Backbone interact. energy: 0.913 local terms energy: -231.583388 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -625.422917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.422917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.749729 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -176.631 Base-Backbone interact. energy: -1.212 local terms energy: -211.008842 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -624.260782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.260782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.147755 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -183.277 Base-Backbone interact. energy: -1.176 local terms energy: -210.933277 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 1.887 (S_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: 259 Temperature: 1.250000 Total energy: -610.004696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.004696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016538 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.213 local terms energy: -196.097391 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -600.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270882 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.434 local terms energy: -197.906730 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -568.494987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451802 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -167.534 Base-Backbone interact. energy: 3.332 local terms energy: -192.422286 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -834.980365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.980365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.009932 (E_RNA) where: Base-Base interactions energy: -573.672 where: short stacking energy: -243.653 Base-Backbone interact. energy: -0.827 local terms energy: -261.511676 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -793.586900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.586900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.900569 (E_RNA) where: Base-Base interactions energy: -548.742 where: short stacking energy: -240.167 Base-Backbone interact. energy: -0.251 local terms energy: -245.907919 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -771.777495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.777495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.364024 (E_RNA) where: Base-Base interactions energy: -526.814 where: short stacking energy: -212.722 Base-Backbone interact. energy: -1.448 local terms energy: -244.102840 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -742.413160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.413160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.930298 (E_RNA) where: Base-Base interactions energy: -515.062 where: short stacking energy: -211.814 Base-Backbone interact. energy: -0.839 local terms energy: -227.028557 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -650.086944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.086944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.997638 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -189.497 Base-Backbone interact. energy: -0.334 local terms energy: -216.156459 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -643.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.047556 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.947 local terms energy: -212.903576 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -632.011852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.011852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.284362 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -169.499 Base-Backbone interact. energy: 0.179 local terms energy: -205.427644 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 1.273 (S_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: 260 Temperature: 1.250000 Total energy: -626.781404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.781404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.212929 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.456 local terms energy: -219.572050 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -584.927106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.927106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481275 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -163.703 Base-Backbone interact. energy: 0.626 local terms energy: -180.531008 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -583.134971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536413 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.390 local terms energy: -189.302325 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -827.464580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.464580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.063695 (E_RNA) where: Base-Base interactions energy: -557.351 where: short stacking energy: -233.745 Base-Backbone interact. energy: -1.416 local terms energy: -269.296457 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -815.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.958020 (E_RNA) where: Base-Base interactions energy: -564.353 where: short stacking energy: -243.880 Base-Backbone interact. energy: -0.165 local terms energy: -251.439760 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -776.941581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.941581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.471322 (E_RNA) where: Base-Base interactions energy: -536.093 where: short stacking energy: -232.407 Base-Backbone interact. energy: -0.206 local terms energy: -242.172475 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -743.764805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.764805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.432372 (E_RNA) where: Base-Base interactions energy: -514.656 where: short stacking energy: -210.540 Base-Backbone interact. energy: 0.617 local terms energy: -231.394123 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 1.668 (S_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: 261 Temperature: 1.100000 Total energy: -657.322147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.322147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.104171 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -180.435 Base-Backbone interact. energy: 0.342 local terms energy: -225.261185 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -667.556678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.556678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.157328 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -201.508 Base-Backbone interact. energy: -1.222 local terms energy: -214.358597 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -624.502471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.502471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.246236 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -184.420 Base-Backbone interact. energy: -0.421 local terms energy: -206.179260 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -625.951704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.951704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.490502 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -189.992 Base-Backbone interact. energy: -0.231 local terms energy: -211.612764 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -582.158694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.656662 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.063 local terms energy: -182.606801 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -584.838126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671398 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.726 local terms energy: -210.981669 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -848.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.897652 (E_RNA) where: Base-Base interactions energy: -573.057 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.742 local terms energy: -276.098921 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -805.076704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.076704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.584405 (E_RNA) where: Base-Base interactions energy: -549.042 where: short stacking energy: -234.689 Base-Backbone interact. energy: -1.373 local terms energy: -255.169658 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -72.324 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -769.350880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.350880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.759395 (E_RNA) where: Base-Base interactions energy: -516.605 where: short stacking energy: -207.160 Base-Backbone interact. energy: -1.096 local terms energy: -252.058267 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -757.321953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.321953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.580821 (E_RNA) where: Base-Base interactions energy: -520.558 where: short stacking energy: -226.024 Base-Backbone interact. energy: -0.204 local terms energy: -237.818303 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -690.883348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.883348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.268920 (E_RNA) where: Base-Base interactions energy: -458.116 where: short stacking energy: -176.542 Base-Backbone interact. energy: -2.734 local terms energy: -231.419292 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 1.386 (S_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: 262 Temperature: 1.150000 Total energy: -632.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.101231 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -186.853 Base-Backbone interact. energy: 0.659 local terms energy: -217.157998 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 1.907 (S_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: 262 Temperature: 1.200000 Total energy: -611.283139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.283139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969502 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -174.206 Base-Backbone interact. energy: -1.089 local terms energy: -193.654503 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -630.030669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.030669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.512891 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -184.661 Base-Backbone interact. energy: -0.733 local terms energy: -204.918838 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -601.906484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267318 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.571 local terms energy: -201.501384 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -566.250765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136331 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -160.617 Base-Backbone interact. energy: 4.106 local terms energy: -194.947680 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -839.327176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.327176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.168596 (E_RNA) where: Base-Base interactions energy: -584.640 where: short stacking energy: -249.144 Base-Backbone interact. energy: -1.206 local terms energy: -254.323070 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -801.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.955198 (E_RNA) where: Base-Base interactions energy: -537.298 where: short stacking energy: -243.702 Base-Backbone interact. energy: -1.045 local terms energy: -264.612714 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 1.372 (S_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: 263 Temperature: 1.000000 Total energy: -773.575653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.575653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.087596 (E_RNA) where: Base-Base interactions energy: -523.745 where: short stacking energy: -208.322 Base-Backbone interact. energy: 0.573 local terms energy: -250.915480 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -765.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.789737 (E_RNA) where: Base-Base interactions energy: -520.256 where: short stacking energy: -224.763 Base-Backbone interact. energy: -1.384 local terms energy: -245.149987 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -706.226407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.226407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.030512 (E_RNA) where: Base-Base interactions energy: -485.134 where: short stacking energy: -205.136 Base-Backbone interact. energy: 0.323 local terms energy: -223.219500 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -661.784605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.784605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.826070 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -197.585 Base-Backbone interact. energy: -0.354 local terms energy: -225.774352 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -635.814453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.814453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.823073 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -194.319 Base-Backbone interact. energy: -0.157 local terms energy: -220.691991 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -615.628663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.628663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181401 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -174.816 Base-Backbone interact. energy: -1.043 local terms energy: -185.624296 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -594.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.533589 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.474 local terms energy: -182.114034 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. 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: -577.123866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834617 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.597 local terms energy: -183.909731 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -826.588341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.588341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.727681 (E_RNA) where: Base-Base interactions energy: -560.415 where: short stacking energy: -239.220 Base-Backbone interact. energy: -1.050 local terms energy: -266.263013 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -798.460744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.460744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.949703 (E_RNA) where: Base-Base interactions energy: -549.777 where: short stacking energy: -223.244 Base-Backbone interact. energy: 0.374 local terms energy: -251.546368 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -794.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.970394 (E_RNA) where: Base-Base interactions energy: -554.613 where: short stacking energy: -224.531 Base-Backbone interact. energy: 0.978 local terms energy: -241.335259 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -770.849485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.849485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.788153 (E_RNA) where: Base-Base interactions energy: -536.230 where: short stacking energy: -237.581 Base-Backbone interact. energy: -0.108 local terms energy: -236.449750 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -722.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.355528 (E_RNA) where: Base-Base interactions energy: -492.641 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.223 local terms energy: -231.491866 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 2.252 (S_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: 264 Temperature: 1.150000 Total energy: -639.051272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.051272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.644315 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.549 local terms energy: -210.200000 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -639.839834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.839834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.659018 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.572 local terms energy: -216.137042 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 1.819 (S_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: 264 Temperature: 1.250000 Total energy: -621.074380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.074380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.400537 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.645 local terms energy: -208.014109 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -583.625554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878040 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.153 local terms energy: -203.039954 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -567.908244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221429 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -156.758 Base-Backbone interact. energy: 2.843 local terms energy: -189.679205 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -834.561811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.561811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.554098 (E_RNA) where: Base-Base interactions energy: -566.369 where: short stacking energy: -242.406 Base-Backbone interact. energy: -0.214 local terms energy: -269.970273 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. 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: -796.335147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.335147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.860094 (E_RNA) where: Base-Base interactions energy: -534.324 where: short stacking energy: -223.771 Base-Backbone interact. energy: -2.025 local terms energy: -260.510560 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -798.140241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.140241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.458236 (E_RNA) where: Base-Base interactions energy: -536.306 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.452 local terms energy: -261.700645 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -712.555157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.555157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.178065 (E_RNA) where: Base-Base interactions energy: -490.989 where: short stacking energy: -220.887 Base-Backbone interact. energy: 0.692 local terms energy: -222.880735 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -758.756387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.756387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.439432 (E_RNA) where: Base-Base interactions energy: -524.827 where: short stacking energy: -205.773 Base-Backbone interact. energy: -0.285 local terms energy: -235.327072 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -639.100185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.100185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.393142 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -178.580 Base-Backbone interact. energy: 0.206 local terms energy: -203.978588 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -621.483630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.483630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.168885 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -183.171 Base-Backbone interact. energy: -0.298 local terms energy: -194.684203 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 1.685 (S_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: 265 Temperature: 1.250000 Total energy: -606.979797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866378 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.783 local terms energy: -204.406658 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -591.256051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614904 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -152.167 Base-Backbone interact. energy: 2.526 local terms energy: -216.431356 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -568.969357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044697 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -151.065 Base-Backbone interact. energy: 0.914 local terms energy: -197.911307 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -828.444131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.444131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.140847 (E_RNA) where: Base-Base interactions energy: -559.122 where: short stacking energy: -244.388 Base-Backbone interact. energy: -0.609 local terms energy: -270.409646 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -81.579 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -806.407157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.407157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.441808 (E_RNA) where: Base-Base interactions energy: -555.954 where: short stacking energy: -236.882 Base-Backbone interact. energy: -0.347 local terms energy: -251.140537 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -787.799766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.799766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.310502 (E_RNA) where: Base-Base interactions energy: -541.914 where: short stacking energy: -223.304 Base-Backbone interact. energy: -0.334 local terms energy: -246.062217 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -720.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.829187 (E_RNA) where: Base-Base interactions energy: -483.258 where: short stacking energy: -203.402 Base-Backbone interact. energy: -0.490 local terms energy: -239.081537 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 2.112 (S_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: 266 Temperature: 1.100000 Total energy: -749.053557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.053557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.904696 (E_RNA) where: Base-Base interactions energy: -520.388 where: short stacking energy: -203.214 Base-Backbone interact. energy: 0.633 local terms energy: -230.149501 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -624.097190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.097190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.399780 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.865 local terms energy: -206.314575 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -610.995300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.597653 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -171.817 Base-Backbone interact. energy: -1.049 local terms energy: -212.087877 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -613.581635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.581635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.314764 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -180.248 Base-Backbone interact. energy: 1.680 local terms energy: -201.499854 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -589.087008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279614 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -165.702 Base-Backbone interact. energy: 0.366 local terms energy: -212.861102 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -587.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189285 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.659 local terms energy: -175.437997 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -827.736128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.736128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.304475 (E_RNA) where: Base-Base interactions energy: -571.306 where: short stacking energy: -244.045 Base-Backbone interact. energy: -0.581 local terms energy: -256.418242 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -813.485573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.485573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.314525 (E_RNA) where: Base-Base interactions energy: -550.883 where: short stacking energy: -235.227 Base-Backbone interact. energy: -0.451 local terms energy: -262.980421 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -802.687983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.687983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.013997 (E_RNA) where: Base-Base interactions energy: -546.164 where: short stacking energy: -233.502 Base-Backbone interact. energy: -0.539 local terms energy: -256.311151 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -739.934190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.934190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.215636 (E_RNA) where: Base-Base interactions energy: -497.775 where: short stacking energy: -222.027 Base-Backbone interact. energy: -0.965 local terms energy: -243.476545 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 2.281 (S_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: 267 Temperature: 1.100000 Total energy: -722.373064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.373064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.659208 (E_RNA) where: Base-Base interactions energy: -497.988 where: short stacking energy: -204.409 Base-Backbone interact. energy: -0.373 local terms energy: -225.297530 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -648.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.354443 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -193.140 Base-Backbone interact. energy: -1.325 local terms energy: -211.165891 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -625.897267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.897267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.948034 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -180.719 Base-Backbone interact. energy: -0.831 local terms energy: -200.839001 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -621.511602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.511602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.818336 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.130 local terms energy: -203.371388 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -571.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388823 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -162.828 Base-Backbone interact. energy: -1.406 local terms energy: -180.566007 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -576.491602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243267 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -153.413 Base-Backbone interact. energy: -1.112 local terms energy: -182.596439 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -823.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.026432 (E_RNA) where: Base-Base interactions energy: -562.276 where: short stacking energy: -233.927 Base-Backbone interact. energy: -0.350 local terms energy: -262.400072 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -814.244637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.244637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.349826 (E_RNA) where: Base-Base interactions energy: -547.279 where: short stacking energy: -241.696 Base-Backbone interact. energy: -0.751 local terms energy: -267.320243 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -777.291680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.291680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.773764 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.941 local terms energy: -250.053617 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -725.888550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.888550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.156794 (E_RNA) where: Base-Base interactions energy: -493.171 where: short stacking energy: -206.709 Base-Backbone interact. energy: -1.232 local terms energy: -232.754291 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 1.268 (S_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: 268 Temperature: 1.100000 Total energy: -736.257793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.257793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.746818 (E_RNA) where: Base-Base interactions energy: -522.862 where: short stacking energy: -214.183 Base-Backbone interact. energy: -0.588 local terms energy: -214.296145 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 1.489 (S_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: 268 Temperature: 1.150000 Total energy: -653.441730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.441730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.595318 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -197.534 Base-Backbone interact. energy: 0.497 local terms energy: -221.379264 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -615.333418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.333418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.382798 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -178.004 Base-Backbone interact. energy: -0.757 local terms energy: -185.372415 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -612.631254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.232191 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -174.015 Base-Backbone interact. energy: 1.062 local terms energy: -201.987317 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -585.921819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460919 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -165.080 Base-Backbone interact. energy: 2.429 local terms energy: -201.574225 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. 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: -577.806208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681049 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -152.674 Base-Backbone interact. energy: -1.863 local terms energy: -198.890168 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. 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: -817.944124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.944124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.153800 (E_RNA) where: Base-Base interactions energy: -554.430 where: short stacking energy: -245.780 Base-Backbone interact. energy: -0.697 local terms energy: -264.026084 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -801.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.413416 (E_RNA) where: Base-Base interactions energy: -560.107 where: short stacking energy: -234.794 Base-Backbone interact. energy: 0.503 local terms energy: -242.810168 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -790.319511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.319511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.089345 (E_RNA) where: Base-Base interactions energy: -547.703 where: short stacking energy: -231.094 Base-Backbone interact. energy: -1.536 local terms energy: -243.849610 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -717.897796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.452273 (E_RNA) where: Base-Base interactions energy: -492.622 where: short stacking energy: -206.482 Base-Backbone interact. energy: -0.159 local terms energy: -226.671797 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -705.555635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.555635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.173023 (E_RNA) where: Base-Base interactions energy: -477.713 where: short stacking energy: -199.248 Base-Backbone interact. energy: 0.559 local terms energy: -230.018452 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -629.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.745756 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -179.228 Base-Backbone interact. energy: -0.722 local terms energy: -207.971337 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -630.755645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.755645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.992806 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -196.315 Base-Backbone interact. energy: 1.402 local terms energy: -203.282346 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 2.237 (S_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: -610.314745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.314745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028814 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -172.413 Base-Backbone interact. energy: 0.589 local terms energy: -196.402853 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -607.283438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898839 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -175.630 Base-Backbone interact. energy: -0.138 local terms energy: -200.744276 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -578.938079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120313 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.820 local terms energy: -184.402048 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -827.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.352433 (E_RNA) where: Base-Base interactions energy: -566.375 where: short stacking energy: -249.509 Base-Backbone interact. energy: -1.494 local terms energy: -261.483160 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -792.676042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.676042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.686841 (E_RNA) where: Base-Base interactions energy: -538.211 where: short stacking energy: -227.258 Base-Backbone interact. energy: -1.137 local terms energy: -254.338846 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -76.725 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -778.920213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.920213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.697313 (E_RNA) where: Base-Base interactions energy: -534.738 where: short stacking energy: -228.072 Base-Backbone interact. energy: -0.244 local terms energy: -244.715181 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -714.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.931261 (E_RNA) where: Base-Base interactions energy: -483.308 where: short stacking energy: -203.537 Base-Backbone interact. energy: -0.006 local terms energy: -232.618149 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -708.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.830776 (E_RNA) where: Base-Base interactions energy: -492.001 where: short stacking energy: -200.897 Base-Backbone interact. energy: 1.112 local terms energy: -217.941338 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -651.231081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.231081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.472725 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -189.451 Base-Backbone interact. energy: 1.372 local terms energy: -218.388914 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -621.247479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.247479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.514487 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.117 local terms energy: -208.677155 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 1.267 (S_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: -611.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349429 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -185.677 Base-Backbone interact. energy: -0.638 local terms energy: -189.171162 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -606.733274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006079 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -179.459 Base-Backbone interact. energy: -1.206 local terms energy: -192.156192 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -590.214636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814334 (E_RNA) where: Base-Base interactions energy: -410.239 where: short stacking energy: -181.465 Base-Backbone interact. energy: 0.820 local terms energy: -182.394671 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 1.600 (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: 271 Temperature: 0.900000 Total energy: -827.653102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.653102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.444786 (E_RNA) where: Base-Base interactions energy: -570.426 where: short stacking energy: -238.582 Base-Backbone interact. energy: -0.722 local terms energy: -259.297428 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 2.792 (S_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: 271 Temperature: 0.950000 Total energy: -804.247104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.247104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.245231 (E_RNA) where: Base-Base interactions energy: -541.626 where: short stacking energy: -237.823 Base-Backbone interact. energy: -1.244 local terms energy: -263.374800 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -75.503 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -775.270667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.270667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.217827 (E_RNA) where: Base-Base interactions energy: -540.595 where: short stacking energy: -235.133 Base-Backbone interact. energy: -0.115 local terms energy: -235.507601 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 0.947 (S_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: 271 Temperature: 1.050000 Total energy: -737.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.226825 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -213.098 Base-Backbone interact. energy: -1.385 local terms energy: -233.070400 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -695.943203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.943203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.782237 (E_RNA) where: Base-Base interactions energy: -475.093 where: short stacking energy: -202.574 Base-Backbone interact. energy: -1.238 local terms energy: -220.450324 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -649.556734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.556734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.417300 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -190.102 Base-Backbone interact. energy: -0.116 local terms energy: -234.568260 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -616.402632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.402632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.181441 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.534 local terms energy: -193.884960 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -616.792838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.792838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.988968 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -190.537 Base-Backbone interact. energy: 0.643 local terms energy: -212.208975 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -608.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314324 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.731 local terms energy: -190.566618 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -576.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179617 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -162.926 Base-Backbone interact. energy: -1.831 local terms energy: -174.390249 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -820.406724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.406724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.273292 (E_RNA) where: Base-Base interactions energy: -553.420 where: short stacking energy: -236.398 Base-Backbone interact. energy: 0.115 local terms energy: -268.968024 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 1.867 (S_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: 272 Temperature: 0.950000 Total energy: -804.775845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.775845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.432109 (E_RNA) where: Base-Base interactions energy: -543.519 where: short stacking energy: -238.752 Base-Backbone interact. energy: 1.095 local terms energy: -264.008074 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -771.968599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.968599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.411512 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -237.614 Base-Backbone interact. energy: 2.265 local terms energy: -235.571849 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -760.446820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.446820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.119171 (E_RNA) where: Base-Base interactions energy: -532.452 where: short stacking energy: -227.978 Base-Backbone interact. energy: -0.827 local terms energy: -227.840687 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -689.118455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.118455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.948272 (E_RNA) where: Base-Base interactions energy: -476.637 where: short stacking energy: -192.552 Base-Backbone interact. energy: -1.283 local terms energy: -212.027727 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -649.182365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.182365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.016790 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -182.222 Base-Backbone interact. energy: -1.221 local terms energy: -216.075260 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -627.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.933497 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -180.674 Base-Backbone interact. energy: -0.840 local terms energy: -208.009206 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. 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: -614.126735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.278263 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -185.015 Base-Backbone interact. energy: -1.153 local terms energy: -199.994734 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. 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: -577.359733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536037 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.401 local terms energy: -188.491251 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 2.176 (S_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: 272 Temperature: 1.350000 Total energy: -590.766123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286388 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.172 local terms energy: -209.432432 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -822.635898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.635898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.881483 (E_RNA) where: Base-Base interactions energy: -555.098 where: short stacking energy: -220.282 Base-Backbone interact. energy: -1.458 local terms energy: -267.325175 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -807.359553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.359553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.078305 (E_RNA) where: Base-Base interactions energy: -554.519 where: short stacking energy: -242.397 Base-Backbone interact. energy: -1.002 local terms energy: -252.557476 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -775.605471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.605471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.390691 (E_RNA) where: Base-Base interactions energy: -528.383 where: short stacking energy: -224.049 Base-Backbone interact. energy: -0.995 local terms energy: -247.013375 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -751.701129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.701129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.595973 (E_RNA) where: Base-Base interactions energy: -520.893 where: short stacking energy: -221.593 Base-Backbone interact. energy: -0.814 local terms energy: -231.889453 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -728.024246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.024246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.632151 (E_RNA) where: Base-Base interactions energy: -488.071 where: short stacking energy: -194.522 Base-Backbone interact. energy: -0.392 local terms energy: -241.169083 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 1.608 (S_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: 273 Temperature: 1.150000 Total energy: -661.637464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.637464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.266491 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -191.253 Base-Backbone interact. energy: -1.145 local terms energy: -217.561254 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 1.629 (S_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: 273 Temperature: 1.200000 Total energy: -621.147041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.147041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.097421 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.093 local terms energy: -207.719966 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -617.298902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.298902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.485577 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -185.903 Base-Backbone interact. energy: 0.861 local terms energy: -215.870620 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -582.560617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367295 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.585 local terms energy: -174.506210 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -580.533875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.926250 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -162.096 Base-Backbone interact. energy: 1.037 local terms energy: -202.522995 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -825.220413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.220413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.559508 (E_RNA) where: Base-Base interactions energy: -569.698 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.718 local terms energy: -255.143644 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -74.324 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -814.511487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.511487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.535951 (E_RNA) where: Base-Base interactions energy: -562.544 where: short stacking energy: -240.519 Base-Backbone interact. energy: -0.028 local terms energy: -252.963429 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -770.785640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.785640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.004801 (E_RNA) where: Base-Base interactions energy: -527.348 where: short stacking energy: -217.119 Base-Backbone interact. energy: -0.827 local terms energy: -243.829196 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -76.725 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -745.814888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.814888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.189046 (E_RNA) where: Base-Base interactions energy: -503.286 where: short stacking energy: -215.942 Base-Backbone interact. energy: -2.113 local terms energy: -242.790441 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 2.374 (S_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: 274 Temperature: 1.100000 Total energy: -656.557255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.557255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.213710 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -189.657 Base-Backbone interact. energy: 0.332 local terms energy: -227.123313 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -660.947448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.947448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.624796 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -180.575 Base-Backbone interact. energy: 1.919 local terms energy: -226.879590 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -633.916647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.916647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.092437 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -190.845 Base-Backbone interact. energy: -1.454 local terms energy: -215.122798 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -607.058340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682978 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -177.590 Base-Backbone interact. energy: -0.985 local terms energy: -192.812340 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -591.738988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836683 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.484 local terms energy: -204.498154 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -585.958096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.958096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477725 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -168.815 Base-Backbone interact. energy: 1.553 local terms energy: -171.306756 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -823.780638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.780638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.169667 (E_RNA) where: Base-Base interactions energy: -559.563 where: short stacking energy: -236.652 Base-Backbone interact. energy: -1.274 local terms energy: -263.333323 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -800.352088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.352088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.525020 (E_RNA) where: Base-Base interactions energy: -558.719 where: short stacking energy: -235.425 Base-Backbone interact. energy: -0.041 local terms energy: -242.765374 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -73.705 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -770.228644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.228644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.253099 (E_RNA) where: Base-Base interactions energy: -529.660 where: short stacking energy: -230.405 Base-Backbone interact. energy: -0.231 local terms energy: -241.362041 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -692.672473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.672473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.998116 (E_RNA) where: Base-Base interactions energy: -457.526 where: short stacking energy: -216.087 Base-Backbone interact. energy: 0.102 local terms energy: -236.574090 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -739.573222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.573222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.528882 (E_RNA) where: Base-Base interactions energy: -516.564 where: short stacking energy: -209.322 Base-Backbone interact. energy: -0.809 local terms energy: -223.155621 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -639.245703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.245703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.760437 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -180.334 Base-Backbone interact. energy: -0.912 local terms energy: -221.505634 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -639.352040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.352040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411159 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -179.136 Base-Backbone interact. energy: 2.066 local terms energy: -216.575920 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 2.059 (S_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: 275 Temperature: 1.250000 Total energy: -599.085537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182489 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.425 local terms energy: -194.853912 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. 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: -607.697080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261819 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.610 local terms energy: -186.683631 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -567.394046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316189 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -166.002 Base-Backbone interact. energy: 3.095 local terms energy: -184.274468 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -820.129382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.129382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.090877 (E_RNA) where: Base-Base interactions energy: -551.762 where: short stacking energy: -235.606 Base-Backbone interact. energy: -0.825 local terms energy: -269.504450 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: 1.961 (S_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: 276 Temperature: 0.950000 Total energy: -813.075166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.075166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.038730 (E_RNA) where: Base-Base interactions energy: -550.022 where: short stacking energy: -238.137 Base-Backbone interact. energy: -0.049 local terms energy: -263.968037 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -769.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.258859 (E_RNA) where: Base-Base interactions energy: -531.208 where: short stacking energy: -230.252 Base-Backbone interact. energy: 0.460 local terms energy: -239.510432 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -679.481534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.481534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.177115 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -202.859 Base-Backbone interact. energy: -0.345 local terms energy: -229.696838 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -754.267007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.267007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.490208 (E_RNA) where: Base-Base interactions energy: -516.328 where: short stacking energy: -214.156 Base-Backbone interact. energy: 0.202 local terms energy: -239.363990 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -636.218190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.218190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.098034 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -187.094 Base-Backbone interact. energy: -0.421 local terms energy: -215.741942 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -629.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.276014 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -169.428 Base-Backbone interact. energy: 2.238 local terms energy: -215.218747 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -633.086078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.086078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.453191 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -179.388 Base-Backbone interact. energy: -0.203 local terms energy: -208.196739 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -603.869820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661432 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.629 local terms energy: -203.368025 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -575.962637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798307 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.061 local terms energy: -193.504366 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -804.752403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.752403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.537604 (E_RNA) where: Base-Base interactions energy: -548.176 where: short stacking energy: -239.834 Base-Backbone interact. energy: -1.131 local terms energy: -256.229763 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -816.562128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.562128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.338626 (E_RNA) where: Base-Base interactions energy: -551.012 where: short stacking energy: -231.796 Base-Backbone interact. energy: -1.329 local terms energy: -266.998142 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -792.690066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.690066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.758990 (E_RNA) where: Base-Base interactions energy: -550.698 where: short stacking energy: -234.667 Base-Backbone interact. energy: -0.233 local terms energy: -243.828091 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -747.235621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.896887 (E_RNA) where: Base-Base interactions energy: -510.699 where: short stacking energy: -223.053 Base-Backbone interact. energy: -0.167 local terms energy: -238.031304 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -650.442643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.442643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.708586 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -184.018 Base-Backbone interact. energy: -0.371 local terms energy: -223.153548 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -60.575 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -639.895675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.076636 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -174.120 Base-Backbone interact. energy: 0.094 local terms energy: -232.839129 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -603.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664647 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -176.534 Base-Backbone interact. energy: -1.036 local terms energy: -196.795545 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -620.122433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.122433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.725734 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -168.646 Base-Backbone interact. energy: -1.013 local terms energy: -192.894846 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.603 (S_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: 277 Temperature: 1.300000 Total energy: -615.116790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.116790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.578144 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.268 local terms energy: -200.106900 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -573.775276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621929 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.339 local terms energy: -192.092184 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -824.516561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.516561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.856437 (E_RNA) where: Base-Base interactions energy: -566.845 where: short stacking energy: -239.372 Base-Backbone interact. energy: -1.999 local terms energy: -256.012070 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -808.082306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.082306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.445873 (E_RNA) where: Base-Base interactions energy: -554.941 where: short stacking energy: -231.974 Base-Backbone interact. energy: -0.493 local terms energy: -254.011941 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -791.031524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.031524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.817962 (E_RNA) where: Base-Base interactions energy: -553.567 where: short stacking energy: -233.927 Base-Backbone interact. energy: -0.613 local terms energy: -239.637767 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -753.841931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.841931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.792125 (E_RNA) where: Base-Base interactions energy: -505.115 where: short stacking energy: -212.152 Base-Backbone interact. energy: -0.018 local terms energy: -249.659399 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -660.284659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.284659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.279542 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -183.703 Base-Backbone interact. energy: 0.794 local terms energy: -223.250042 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -648.027316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.027316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.556246 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -192.855 Base-Backbone interact. energy: -1.166 local terms energy: -215.063415 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -630.557692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.557692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.447307 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -177.092 Base-Backbone interact. energy: -1.183 local terms energy: -211.672522 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -607.631682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213271 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -181.430 Base-Backbone interact. energy: -0.128 local terms energy: -205.081846 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -603.872568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531393 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.346 local terms energy: -189.108589 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -577.501186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721680 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -166.566 Base-Backbone interact. energy: -2.203 local terms energy: -197.613754 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -818.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.558944 (E_RNA) where: Base-Base interactions energy: -562.661 where: short stacking energy: -226.902 Base-Backbone interact. energy: -1.446 local terms energy: -255.451805 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -79.121 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -816.945188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.945188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.173186 (E_RNA) where: Base-Base interactions energy: -557.023 where: short stacking energy: -252.169 Base-Backbone interact. energy: 0.094 local terms energy: -262.243901 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -789.312369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.312369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.105214 (E_RNA) where: Base-Base interactions energy: -545.055 where: short stacking energy: -235.767 Base-Backbone interact. energy: -0.986 local terms energy: -244.064125 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -756.600683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.600683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.608274 (E_RNA) where: Base-Base interactions energy: -514.475 where: short stacking energy: -225.952 Base-Backbone interact. energy: -1.505 local terms energy: -241.628333 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -660.755501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.926638 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -194.686 Base-Backbone interact. energy: -1.093 local terms energy: -221.890749 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -642.818922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.818922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.525273 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -201.721 Base-Backbone interact. energy: 0.383 local terms energy: -203.646921 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -619.173132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.173132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.223804 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -179.273 Base-Backbone interact. energy: -1.089 local terms energy: -205.661477 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -622.663017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.663017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.013171 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -181.242 Base-Backbone interact. energy: 3.725 local terms energy: -205.731170 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -593.664170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636060 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.501 local terms energy: -201.049797 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 1.972 (S_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: 279 Temperature: 1.350000 Total energy: -568.366522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836994 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -159.838 Base-Backbone interact. energy: 0.772 local terms energy: -182.187040 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -815.256158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.256158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.606739 (E_RNA) where: Base-Base interactions energy: -557.448 where: short stacking energy: -233.890 Base-Backbone interact. energy: -0.163 local terms energy: -258.995858 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -76.295 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -814.128036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.701094 (E_RNA) where: Base-Base interactions energy: -560.729 where: short stacking energy: -238.179 Base-Backbone interact. energy: -0.686 local terms energy: -255.286666 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: 2.573 (S_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: 280 Temperature: 1.000000 Total energy: -808.102662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.102662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.773133 (E_RNA) where: Base-Base interactions energy: -560.941 where: short stacking energy: -234.628 Base-Backbone interact. energy: -0.190 local terms energy: -247.642344 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -761.121913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.121913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.433150 (E_RNA) where: Base-Base interactions energy: -543.167 where: short stacking energy: -223.571 Base-Backbone interact. energy: -0.524 local terms energy: -218.741498 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -663.303962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.303962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.205363 (E_RNA) where: Base-Base interactions energy: -450.264 where: short stacking energy: -207.589 Base-Backbone interact. energy: 0.361 local terms energy: -215.302297 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -647.088063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.450530 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -190.652 Base-Backbone interact. energy: -0.301 local terms energy: -226.458236 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -638.943441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.943441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.517780 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.629 local terms energy: -210.976684 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -585.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010964 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -169.826 Base-Backbone interact. energy: -1.390 local terms energy: -190.867393 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 1.622 (S_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: 280 Temperature: 1.300000 Total energy: -585.315143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504209 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -161.755 Base-Backbone interact. energy: 0.865 local terms energy: -189.501301 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 2.189 (S_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: 280 Temperature: 1.350000 Total energy: -595.318368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251459 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -181.263 Base-Backbone interact. energy: -1.310 local terms energy: -204.537859 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -820.043528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.043528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.045993 (E_RNA) where: Base-Base interactions energy: -556.506 where: short stacking energy: -237.576 Base-Backbone interact. energy: -0.668 local terms energy: -263.872331 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 1.002 (S_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: 281 Temperature: 0.950000 Total energy: -813.324716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.324716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.114103 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -243.366 Base-Backbone interact. energy: -0.233 local terms energy: -257.198192 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -782.219526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.219526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.915125 (E_RNA) where: Base-Base interactions energy: -531.506 where: short stacking energy: -215.831 Base-Backbone interact. energy: -0.671 local terms energy: -250.738099 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -782.622372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.622372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.055397 (E_RNA) where: Base-Base interactions energy: -538.998 where: short stacking energy: -210.099 Base-Backbone interact. energy: -1.673 local terms energy: -242.384047 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -677.910348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.910348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.088414 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.271 local terms energy: -226.762512 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -638.440609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.440609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.165234 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -185.900 Base-Backbone interact. energy: -0.470 local terms energy: -219.735064 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -630.341921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.341921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.563592 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -180.394 Base-Backbone interact. energy: -0.247 local terms energy: -220.679630 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -608.815817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705112 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -171.847 Base-Backbone interact. energy: -1.234 local terms energy: -202.130916 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 1.889 (S_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: 281 Temperature: 1.300000 Total energy: -601.245821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413148 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -174.078 Base-Backbone interact. energy: -1.033 local terms energy: -184.816248 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -572.900244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775662 (E_RNA) where: Base-Base interactions energy: -382.190 where: short stacking energy: -166.701 Base-Backbone interact. energy: -1.037 local terms energy: -194.548042 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -820.434379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.434379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.831809 (E_RNA) where: Base-Base interactions energy: -555.886 where: short stacking energy: -243.483 Base-Backbone interact. energy: -1.115 local terms energy: -263.831164 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -813.795066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.795066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.666385 (E_RNA) where: Base-Base interactions energy: -552.445 where: short stacking energy: -231.881 Base-Backbone interact. energy: -0.720 local terms energy: -261.501033 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -787.028380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.028380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.726191 (E_RNA) where: Base-Base interactions energy: -528.263 where: short stacking energy: -226.414 Base-Backbone interact. energy: -1.257 local terms energy: -258.206058 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -785.994747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.994747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.815904 (E_RNA) where: Base-Base interactions energy: -532.978 where: short stacking energy: -222.602 Base-Backbone interact. energy: -0.940 local terms energy: -253.897512 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 1.821 (S_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: 282 Temperature: 1.100000 Total energy: -697.405228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.405228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.666899 (E_RNA) where: Base-Base interactions energy: -468.092 where: short stacking energy: -205.394 Base-Backbone interact. energy: 2.020 local terms energy: -232.594701 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -651.596052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.596052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.083554 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -183.266 Base-Backbone interact. energy: 0.728 local terms energy: -224.625663 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -614.397659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.389187 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -182.833 Base-Backbone interact. energy: -0.470 local terms energy: -219.083235 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -622.823178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.823178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.834221 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -187.930 Base-Backbone interact. energy: 0.549 local terms energy: -207.875987 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -582.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667404 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -177.484 Base-Backbone interact. energy: -0.281 local terms energy: -201.027332 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 2.336 (S_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: 282 Temperature: 1.350000 Total energy: -563.581749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043183 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.954 local terms energy: -196.547963 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -820.147871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.147871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.611026 (E_RNA) where: Base-Base interactions energy: -553.910 where: short stacking energy: -240.904 Base-Backbone interact. energy: -0.054 local terms energy: -266.647669 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -817.985455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.985455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.644626 (E_RNA) where: Base-Base interactions energy: -558.733 where: short stacking energy: -233.529 Base-Backbone interact. energy: -0.284 local terms energy: -260.628604 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: 1.659 (S_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: 283 Temperature: 1.000000 Total energy: -787.136668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.136668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.712270 (E_RNA) where: Base-Base interactions energy: -527.966 where: short stacking energy: -223.107 Base-Backbone interact. energy: 0.542 local terms energy: -260.288305 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -776.132940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.132940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.233563 (E_RNA) where: Base-Base interactions energy: -537.583 where: short stacking energy: -227.704 Base-Backbone interact. energy: -0.314 local terms energy: -240.336202 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -71.896 Dist. restrs. and SS energy: 2.101 (S_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: 283 Temperature: 1.100000 Total energy: -666.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.008779 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -198.210 Base-Backbone interact. energy: -0.455 local terms energy: -229.615326 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -648.740010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.740010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.352055 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -198.486 Base-Backbone interact. energy: 0.143 local terms energy: -211.854435 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -622.392251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.392251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.514456 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -174.921 Base-Backbone interact. energy: -2.335 local terms energy: -193.020808 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -614.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276856 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.217 local terms energy: -213.027025 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -599.387793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732583 (E_RNA) where: Base-Base interactions energy: -396.434 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.494 local terms energy: -203.804903 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 1.345 (S_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: 283 Temperature: 1.350000 Total energy: -567.597701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.597701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348348 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -168.416 Base-Backbone interact. energy: -1.363 local terms energy: -197.874460 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. 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: -827.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.673861 (E_RNA) where: Base-Base interactions energy: -568.571 where: short stacking energy: -241.068 Base-Backbone interact. energy: -1.110 local terms energy: -259.992950 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -818.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.516953 (E_RNA) where: Base-Base interactions energy: -547.681 where: short stacking energy: -233.526 Base-Backbone interact. energy: -0.039 local terms energy: -272.797543 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -788.651860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.651860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.001410 (E_RNA) where: Base-Base interactions energy: -537.242 where: short stacking energy: -221.449 Base-Backbone interact. energy: -0.974 local terms energy: -252.785003 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -792.858195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.858195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.054665 (E_RNA) where: Base-Base interactions energy: -539.854 where: short stacking energy: -249.111 Base-Backbone interact. energy: -0.387 local terms energy: -253.814309 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -670.373138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.373138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.372625 (E_RNA) where: Base-Base interactions energy: -451.446 where: short stacking energy: -181.109 Base-Backbone interact. energy: -0.882 local terms energy: -220.045466 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 1.999 (S_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: 284 Temperature: 1.150000 Total energy: -673.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.492688 (E_RNA) where: Base-Base interactions energy: -451.920 where: short stacking energy: -187.802 Base-Backbone interact. energy: 0.114 local terms energy: -223.686332 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -642.334782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.334782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.323073 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -194.504 Base-Backbone interact. energy: 0.079 local terms energy: -225.916367 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -608.671450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.884885 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.836 local terms energy: -198.515869 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 1.213 (S_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: 284 Temperature: 1.300000 Total energy: -600.695351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426088 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.738 local terms energy: -212.386345 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -574.008570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914359 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -170.565 Base-Backbone interact. energy: -1.585 local terms energy: -199.861387 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. 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: -822.906947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.906947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.801319 (E_RNA) where: Base-Base interactions energy: -558.894 where: short stacking energy: -239.134 Base-Backbone interact. energy: -0.980 local terms energy: -264.927331 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -814.008534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.008534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.851185 (E_RNA) where: Base-Base interactions energy: -558.361 where: short stacking energy: -233.666 Base-Backbone interact. energy: -0.395 local terms energy: -257.095778 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -793.140378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.140378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.578239 (E_RNA) where: Base-Base interactions energy: -548.849 where: short stacking energy: -241.512 Base-Backbone interact. energy: -0.645 local terms energy: -246.083945 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -76.159 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -775.906552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.906552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.905162 (E_RNA) where: Base-Base interactions energy: -520.575 where: short stacking energy: -213.708 Base-Backbone interact. energy: -0.853 local terms energy: -255.477101 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -712.855152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.370905 (E_RNA) where: Base-Base interactions energy: -476.484 where: short stacking energy: -207.357 Base-Backbone interact. energy: 1.299 local terms energy: -238.185984 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -658.692359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.692359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.982191 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -209.542 Base-Backbone interact. energy: 2.094 local terms energy: -231.265086 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 2.290 (S_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: 285 Temperature: 1.200000 Total energy: -642.343899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.343899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.085849 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -180.819 Base-Backbone interact. energy: -1.767 local terms energy: -208.592930 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -633.764195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642036 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.731 local terms energy: -219.626648 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -600.429105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072861 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -159.943 Base-Backbone interact. energy: 0.877 local terms energy: -203.521598 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -572.180554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940948 (E_RNA) where: Base-Base interactions energy: -384.927 where: short stacking energy: -163.924 Base-Backbone interact. energy: -1.851 local terms energy: -186.163392 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -812.188249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.188249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.441737 (E_RNA) where: Base-Base interactions energy: -554.579 where: short stacking energy: -233.016 Base-Backbone interact. energy: -2.114 local terms energy: -256.748904 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -798.229378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.229378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.194770 (E_RNA) where: Base-Base interactions energy: -537.989 where: short stacking energy: -231.068 Base-Backbone interact. energy: -0.606 local terms energy: -260.599773 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -78.432 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -817.991804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.991804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.840853 (E_RNA) where: Base-Base interactions energy: -560.703 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.092 local terms energy: -258.045980 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -767.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.814786 (E_RNA) where: Base-Base interactions energy: -511.835 where: short stacking energy: -222.006 Base-Backbone interact. energy: -0.483 local terms energy: -255.496781 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -71.971 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -674.291825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.291825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.476911 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.996 local terms energy: -216.827964 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 2.185 (S_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: 286 Temperature: 1.150000 Total energy: -652.934434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.934434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.782947 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -193.632 Base-Backbone interact. energy: -0.477 local terms energy: -210.071411 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 1.849 (S_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: 286 Temperature: 1.200000 Total energy: -635.965105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.965105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.536827 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -195.594 Base-Backbone interact. energy: 1.647 local terms energy: -224.802808 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -607.795767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.795767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255677 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -173.779 Base-Backbone interact. energy: -1.367 local terms energy: -201.772832 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -581.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781765 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.583 local terms energy: -196.989018 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -586.145375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309312 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.062 local terms energy: -193.965236 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. 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: -817.034190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.034190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.299863 (E_RNA) where: Base-Base interactions energy: -557.516 where: short stacking energy: -238.870 Base-Backbone interact. energy: -0.241 local terms energy: -260.542343 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -831.403861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.403861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.810667 (E_RNA) where: Base-Base interactions energy: -572.762 where: short stacking energy: -231.535 Base-Backbone interact. energy: -0.798 local terms energy: -259.250447 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -74.974 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -802.389809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.389809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.494950 (E_RNA) where: Base-Base interactions energy: -542.524 where: short stacking energy: -235.146 Base-Backbone interact. energy: -0.626 local terms energy: -261.344877 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -78.213 Dist. restrs. and SS energy: 2.105 (S_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: -767.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.999659 (E_RNA) where: Base-Base interactions energy: -521.729 where: short stacking energy: -232.852 Base-Backbone interact. energy: -0.143 local terms energy: -247.127663 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -684.686072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.686072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.732786 (E_RNA) where: Base-Base interactions energy: -458.884 where: short stacking energy: -208.646 Base-Backbone interact. energy: -0.736 local terms energy: -226.112522 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -638.974651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.974651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.212062 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.597 local terms energy: -212.703639 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -631.169079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.169079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.193818 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.361 local terms energy: -213.674051 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -611.099798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.099798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226609 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -164.178 Base-Backbone interact. energy: 1.153 local terms energy: -205.247918 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -590.043498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365043 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.047 local terms energy: -199.699824 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -590.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630407 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.761 local terms energy: -199.127604 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -825.246595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.246595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.380414 (E_RNA) where: Base-Base interactions energy: -564.045 where: short stacking energy: -252.161 Base-Backbone interact. energy: -1.755 local terms energy: -260.580151 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -820.501699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.501699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.490110 (E_RNA) where: Base-Base interactions energy: -552.495 where: short stacking energy: -242.626 Base-Backbone interact. energy: -0.821 local terms energy: -268.174198 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -790.709202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.709202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.618248 (E_RNA) where: Base-Base interactions energy: -546.645 where: short stacking energy: -227.629 Base-Backbone interact. energy: -0.414 local terms energy: -245.559790 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 1.909 (S_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: -768.522112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.522112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.652583 (E_RNA) where: Base-Base interactions energy: -528.113 where: short stacking energy: -220.524 Base-Backbone interact. energy: 1.861 local terms energy: -242.400617 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -73.423 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -702.250037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.250037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.220285 (E_RNA) where: Base-Base interactions energy: -488.500 where: short stacking energy: -212.713 Base-Backbone interact. energy: -1.055 local terms energy: -214.665159 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 1.970 (S_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: 288 Temperature: 1.150000 Total energy: -660.192925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.192925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.297038 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -196.150 Base-Backbone interact. energy: 1.753 local terms energy: -244.108632 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -637.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.892210 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.193 local terms energy: -228.116736 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -626.294726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.294726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.748020 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -184.295 Base-Backbone interact. energy: -1.497 local terms energy: -198.887621 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -599.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851680 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -178.063 Base-Backbone interact. energy: -0.365 local terms energy: -187.274397 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 1.719 (S_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: 288 Temperature: 1.350000 Total energy: -575.005564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238786 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.604 local terms energy: -188.266133 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -820.645367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.645367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.715485 (E_RNA) where: Base-Base interactions energy: -557.558 where: short stacking energy: -233.467 Base-Backbone interact. energy: -0.669 local terms energy: -263.488541 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -794.645044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.645044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.190692 (E_RNA) where: Base-Base interactions energy: -558.516 where: short stacking energy: -242.686 Base-Backbone interact. energy: -0.704 local terms energy: -235.969983 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -777.393881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.393881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.870064 (E_RNA) where: Base-Base interactions energy: -518.594 where: short stacking energy: -217.365 Base-Backbone interact. energy: -1.222 local terms energy: -259.054634 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -775.363458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.363458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.092570 (E_RNA) where: Base-Base interactions energy: -543.400 where: short stacking energy: -229.968 Base-Backbone interact. energy: -0.452 local terms energy: -232.241039 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -708.745010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.886581 (E_RNA) where: Base-Base interactions energy: -475.858 where: short stacking energy: -201.705 Base-Backbone interact. energy: -1.946 local terms energy: -232.082099 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -673.312482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.312482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.985100 (E_RNA) where: Base-Base interactions energy: -451.685 where: short stacking energy: -204.007 Base-Backbone interact. energy: -0.460 local terms energy: -221.839346 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -620.399679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.601878 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -179.053 Base-Backbone interact. energy: -1.100 local terms energy: -190.454252 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -619.782688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.782688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.053860 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -190.706 Base-Backbone interact. energy: 1.690 local terms energy: -208.778914 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -610.591054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.591054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.329102 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -177.110 Base-Backbone interact. energy: -0.329 local terms energy: -208.400760 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -585.814895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492385 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.206 local terms energy: -213.752637 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. 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: -831.644018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.644018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.344284 (E_RNA) where: Base-Base interactions energy: -559.910 where: short stacking energy: -243.092 Base-Backbone interact. energy: 0.987 local terms energy: -274.420809 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -823.271715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.271715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.922341 (E_RNA) where: Base-Base interactions energy: -558.148 where: short stacking energy: -246.340 Base-Backbone interact. energy: -0.778 local terms energy: -264.996136 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -775.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.275718 (E_RNA) where: Base-Base interactions energy: -527.582 where: short stacking energy: -225.742 Base-Backbone interact. energy: -0.129 local terms energy: -248.564644 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -748.073924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.073924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.130459 (E_RNA) where: Base-Base interactions energy: -518.380 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.615 local terms energy: -230.135172 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -706.678564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.678564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.943536 (E_RNA) where: Base-Base interactions energy: -481.227 where: short stacking energy: -216.344 Base-Backbone interact. energy: -1.369 local terms energy: -225.347641 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -629.944662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.944662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.919581 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -181.819 Base-Backbone interact. energy: -1.010 local terms energy: -210.642394 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -54.911 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -632.177058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.177058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.717596 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -190.034 Base-Backbone interact. energy: 2.752 local terms energy: -208.825924 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -616.939842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211707 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -166.072 Base-Backbone interact. energy: -1.906 local terms energy: -193.843455 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -595.588384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255964 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -167.131 Base-Backbone interact. energy: -1.290 local terms energy: -191.286156 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -590.875192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059644 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.085 local terms energy: -214.403943 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -810.474895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.474895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.015552 (E_RNA) where: Base-Base interactions energy: -548.675 where: short stacking energy: -237.903 Base-Backbone interact. energy: -0.478 local terms energy: -262.862408 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -833.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.361192 (E_RNA) where: Base-Base interactions energy: -567.479 where: short stacking energy: -244.789 Base-Backbone interact. energy: 0.068 local terms energy: -266.950115 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -773.647695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.647695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.696250 (E_RNA) where: Base-Base interactions energy: -534.933 where: short stacking energy: -214.332 Base-Backbone interact. energy: -0.356 local terms energy: -239.407239 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -749.609661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.609661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.143060 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -208.276 Base-Backbone interact. energy: -1.034 local terms energy: -224.166181 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -700.244776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.244776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.396054 (E_RNA) where: Base-Base interactions energy: -483.034 where: short stacking energy: -180.971 Base-Backbone interact. energy: -1.892 local terms energy: -216.470103 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -667.290099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.290099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.631282 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -182.963 Base-Backbone interact. energy: -0.485 local terms energy: -236.841583 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -635.057182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.057182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.070849 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -188.148 Base-Backbone interact. energy: -0.478 local terms energy: -217.530320 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -616.816706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.927838 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -194.245 Base-Backbone interact. energy: -0.490 local terms energy: -204.607713 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -589.183464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298790 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -179.763 Base-Backbone interact. energy: 1.296 local terms energy: -177.296395 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 1.115 (S_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: 291 Temperature: 1.350000 Total energy: -573.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465253 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.286 local terms energy: -176.793684 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -841.261871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.261871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.162025 (E_RNA) where: Base-Base interactions energy: -571.008 where: short stacking energy: -255.578 Base-Backbone interact. energy: -1.807 local terms energy: -269.346493 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -84.358 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -804.609910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.609910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.092384 (E_RNA) where: Base-Base interactions energy: -550.166 where: short stacking energy: -234.848 Base-Backbone interact. energy: -0.741 local terms energy: -255.185558 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -784.017237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.017237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.919188 (E_RNA) where: Base-Base interactions energy: -531.042 where: short stacking energy: -215.966 Base-Backbone interact. energy: -0.405 local terms energy: -253.471743 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -758.870221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.870221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.775023 (E_RNA) where: Base-Base interactions energy: -532.422 where: short stacking energy: -223.801 Base-Backbone interact. energy: 1.104 local terms energy: -228.456568 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -722.614230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.614230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.400542 (E_RNA) where: Base-Base interactions energy: -506.489 where: short stacking energy: -220.394 Base-Backbone interact. energy: -0.180 local terms energy: -216.732168 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -642.568878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.568878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.707302 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -183.187 Base-Backbone interact. energy: 0.988 local terms energy: -207.757596 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -629.248101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.248101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.787623 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -177.300 Base-Backbone interact. energy: 3.790 local terms energy: -198.724394 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -607.960393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.919486 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -189.399 Base-Backbone interact. energy: 0.238 local terms energy: -180.484312 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -608.335112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499334 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -185.656 Base-Backbone interact. energy: -0.044 local terms energy: -195.667125 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 2.164 (S_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: 292 Temperature: 1.350000 Total energy: -565.500178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632824 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.178 local terms energy: -186.031225 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -824.107954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.107954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.744821 (E_RNA) where: Base-Base interactions energy: -568.288 where: short stacking energy: -243.803 Base-Backbone interact. energy: -0.444 local terms energy: -257.013372 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -818.873198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.873198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.220308 (E_RNA) where: Base-Base interactions energy: -550.871 where: short stacking energy: -240.887 Base-Backbone interact. energy: -2.037 local terms energy: -267.312312 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -780.251032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.251032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.203209 (E_RNA) where: Base-Base interactions energy: -530.991 where: short stacking energy: -221.136 Base-Backbone interact. energy: -0.669 local terms energy: -252.542602 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 3.952 (S_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: -762.591324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.591324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.794033 (E_RNA) where: Base-Base interactions energy: -524.949 where: short stacking energy: -214.882 Base-Backbone interact. energy: 1.124 local terms energy: -239.969014 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -676.969724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.969724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.684971 (E_RNA) where: Base-Base interactions energy: -464.794 where: short stacking energy: -200.957 Base-Backbone interact. energy: 0.425 local terms energy: -215.315672 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 2.715 (S_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: 293 Temperature: 1.150000 Total energy: -666.067463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.067463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.040774 (E_RNA) where: Base-Base interactions energy: -446.625 where: short stacking energy: -200.156 Base-Backbone interact. energy: -1.198 local terms energy: -220.218225 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -625.137736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.137736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.770352 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -166.122 Base-Backbone interact. energy: -1.479 local terms energy: -213.957790 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -615.942132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.942132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.379913 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -178.737 Base-Backbone interact. energy: -0.376 local terms energy: -206.756928 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -570.824534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466221 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -170.268 Base-Backbone interact. energy: 0.393 local terms energy: -191.630262 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -568.086062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.404241 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.684 local terms energy: -189.914357 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -814.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.244206 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -240.503 Base-Backbone interact. energy: -1.124 local terms energy: -265.301965 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -825.990459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.990459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.156807 (E_RNA) where: Base-Base interactions energy: -571.082 where: short stacking energy: -233.207 Base-Backbone interact. energy: -0.606 local terms energy: -255.468614 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -775.395683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.395683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.560967 (E_RNA) where: Base-Base interactions energy: -535.255 where: short stacking energy: -234.517 Base-Backbone interact. energy: -1.683 local terms energy: -239.623127 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -757.232754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.232754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.513320 (E_RNA) where: Base-Base interactions energy: -524.145 where: short stacking energy: -225.185 Base-Backbone interact. energy: 1.219 local terms energy: -235.587647 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -706.196887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.196887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.207532 (E_RNA) where: Base-Base interactions energy: -482.483 where: short stacking energy: -213.089 Base-Backbone interact. energy: -0.683 local terms energy: -224.041509 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -677.592609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.592609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.332410 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -198.888 Base-Backbone interact. energy: -1.303 local terms energy: -222.768205 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. 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: -650.406245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.406245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.781075 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.744 local terms energy: -221.415093 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -618.768288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.768288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.130938 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.197 local terms energy: -202.936953 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -576.374634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618349 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -175.954 Base-Backbone interact. energy: -1.548 local terms energy: -181.472006 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 3.244 (S_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: 294 Temperature: 1.350000 Total energy: -584.365294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849282 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -162.652 Base-Backbone interact. energy: 0.360 local terms energy: -176.033565 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -824.531246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.531246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.099698 (E_RNA) where: Base-Base interactions energy: -567.863 where: short stacking energy: -237.860 Base-Backbone interact. energy: -1.513 local terms energy: -256.723901 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -820.024145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.024145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.325661 (E_RNA) where: Base-Base interactions energy: -569.669 where: short stacking energy: -240.723 Base-Backbone interact. energy: 0.847 local terms energy: -252.503350 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -774.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.574175 (E_RNA) where: Base-Base interactions energy: -542.254 where: short stacking energy: -230.044 Base-Backbone interact. energy: -0.268 local terms energy: -234.052521 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -750.932935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.932935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.167550 (E_RNA) where: Base-Base interactions energy: -530.158 where: short stacking energy: -226.849 Base-Backbone interact. energy: -0.477 local terms energy: -221.532193 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -700.680463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.680463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.893673 (E_RNA) where: Base-Base interactions energy: -473.471 where: short stacking energy: -204.027 Base-Backbone interact. energy: -1.315 local terms energy: -226.107452 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -639.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.158892 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -180.040 Base-Backbone interact. energy: -2.174 local terms energy: -200.667079 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -635.533936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.533936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.173833 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -185.132 Base-Backbone interact. energy: 0.101 local terms energy: -209.828389 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -601.536065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497739 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -174.594 Base-Backbone interact. energy: 1.707 local terms energy: -206.102788 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -576.726135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438529 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.442 local terms energy: -184.105367 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -586.853319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770440 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -149.031 Base-Backbone interact. energy: 1.247 local terms energy: -203.489129 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -842.525803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.525803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.484770 (E_RNA) where: Base-Base interactions energy: -578.861 where: short stacking energy: -257.903 Base-Backbone interact. energy: -0.364 local terms energy: -264.260430 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -818.661214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.661214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.993254 (E_RNA) where: Base-Base interactions energy: -568.323 where: short stacking energy: -233.943 Base-Backbone interact. energy: -0.293 local terms energy: -251.377484 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -792.425145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.425145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.445101 (E_RNA) where: Base-Base interactions energy: -545.375 where: short stacking energy: -222.014 Base-Backbone interact. energy: -0.563 local terms energy: -248.506435 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 2.020 (S_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: 296 Temperature: 1.050000 Total energy: -750.475999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.475999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.036150 (E_RNA) where: Base-Base interactions energy: -509.950 where: short stacking energy: -214.293 Base-Backbone interact. energy: -0.356 local terms energy: -242.730077 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -656.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.373438 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -192.234 Base-Backbone interact. energy: -1.297 local terms energy: -211.898415 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -712.057627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.057627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.721214 (E_RNA) where: Base-Base interactions energy: -487.499 where: short stacking energy: -203.597 Base-Backbone interact. energy: -1.163 local terms energy: -225.059169 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -663.046862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.046862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.250324 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.333 local terms energy: -216.034700 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 3.203 (S_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: 296 Temperature: 1.250000 Total energy: -613.053174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.733365 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -178.797 Base-Backbone interact. energy: 1.213 local terms energy: -202.240792 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -605.083242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787008 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.236 local terms energy: -213.427776 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -583.662448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849951 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -178.975 Base-Backbone interact. energy: -0.953 local terms energy: -198.446574 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -842.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.721679 (E_RNA) where: Base-Base interactions energy: -573.835 where: short stacking energy: -242.872 Base-Backbone interact. energy: -0.571 local terms energy: -270.315143 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -83.185 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -812.372631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.372631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.009570 (E_RNA) where: Base-Base interactions energy: -557.046 where: short stacking energy: -228.923 Base-Backbone interact. energy: 0.544 local terms energy: -257.507711 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -75.747 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -764.056177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.056177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.842127 (E_RNA) where: Base-Base interactions energy: -533.742 where: short stacking energy: -217.099 Base-Backbone interact. energy: -0.191 local terms energy: -230.909159 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -763.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.036351 (E_RNA) where: Base-Base interactions energy: -526.205 where: short stacking energy: -211.177 Base-Backbone interact. energy: 2.325 local terms energy: -241.155972 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -712.342774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.342774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.241077 (E_RNA) where: Base-Base interactions energy: -477.145 where: short stacking energy: -206.046 Base-Backbone interact. energy: -0.403 local terms energy: -236.693873 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -726.066740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.066740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.540104 (E_RNA) where: Base-Base interactions energy: -510.010 where: short stacking energy: -223.077 Base-Backbone interact. energy: -0.286 local terms energy: -216.244297 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -673.031808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.031808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.178144 (E_RNA) where: Base-Base interactions energy: -464.100 where: short stacking energy: -188.459 Base-Backbone interact. energy: -1.050 local terms energy: -209.027898 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -624.081665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.081665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.787642 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -175.710 Base-Backbone interact. energy: -0.264 local terms energy: -214.688426 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -609.724159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.270407 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -178.890 Base-Backbone interact. energy: -0.624 local terms energy: -205.854047 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -547.615796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442621 (E_RNA) where: Base-Base interactions energy: -360.272 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.440 local terms energy: -188.730465 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -803.041159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.041159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.109745 (E_RNA) where: Base-Base interactions energy: -543.472 where: short stacking energy: -249.241 Base-Backbone interact. energy: -1.734 local terms energy: -259.903234 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. 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: -840.403470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.403470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.035378 (E_RNA) where: Base-Base interactions energy: -584.024 where: short stacking energy: -248.195 Base-Backbone interact. energy: -0.702 local terms energy: -256.309509 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -779.992122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.992122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.331447 (E_RNA) where: Base-Base interactions energy: -538.010 where: short stacking energy: -219.843 Base-Backbone interact. energy: -1.225 local terms energy: -241.096689 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -765.734582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.734582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.246031 (E_RNA) where: Base-Base interactions energy: -517.897 where: short stacking energy: -215.714 Base-Backbone interact. energy: -0.995 local terms energy: -247.354595 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -709.275177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.821194 (E_RNA) where: Base-Base interactions energy: -477.345 where: short stacking energy: -192.070 Base-Backbone interact. energy: 0.803 local terms energy: -235.279470 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -676.491927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.491927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.701259 (E_RNA) where: Base-Base interactions energy: -459.763 where: short stacking energy: -190.792 Base-Backbone interact. energy: -0.115 local terms energy: -216.823060 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -618.330197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.539697 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.411 local terms energy: -217.032278 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 1.210 (S_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: 298 Temperature: 1.250000 Total energy: -595.049696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955387 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.776 local terms energy: -202.729961 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 3.906 (S_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: 298 Temperature: 1.300000 Total energy: -587.947795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416796 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.286 local terms energy: -198.291256 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -572.837226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020331 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -160.888 Base-Backbone interact. energy: -1.484 local terms energy: -181.269696 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -816.750340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.750340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.513390 (E_RNA) where: Base-Base interactions energy: -549.522 where: short stacking energy: -235.216 Base-Backbone interact. energy: 1.187 local terms energy: -270.177857 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -829.074296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.074296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.206824 (E_RNA) where: Base-Base interactions energy: -584.300 where: short stacking energy: -244.870 Base-Backbone interact. energy: -0.430 local terms energy: -244.476846 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: 0.133 (S_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: 299 Temperature: 1.000000 Total energy: -775.000361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.000361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.837287 (E_RNA) where: Base-Base interactions energy: -546.949 where: short stacking energy: -217.329 Base-Backbone interact. energy: -1.011 local terms energy: -227.876707 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -757.176336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.176336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.008315 (E_RNA) where: Base-Base interactions energy: -516.765 where: short stacking energy: -233.561 Base-Backbone interact. energy: -0.476 local terms energy: -241.766812 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -714.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.601034 (E_RNA) where: Base-Base interactions energy: -481.138 where: short stacking energy: -197.532 Base-Backbone interact. energy: 0.070 local terms energy: -234.533027 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -641.526308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.526308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.709099 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.504 local terms energy: -215.822888 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -618.408863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.408863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.842458 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -178.130 Base-Backbone interact. energy: -0.778 local terms energy: -189.893840 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -620.505781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.505781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.040192 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -182.105 Base-Backbone interact. energy: -0.534 local terms energy: -204.002046 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -589.057114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104632 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.570 local terms energy: -192.283343 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -593.288875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568112 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -159.927 Base-Backbone interact. energy: 1.075 local terms energy: -193.119300 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -844.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.090548 (E_RNA) where: Base-Base interactions energy: -595.217 where: short stacking energy: -253.458 Base-Backbone interact. energy: 0.197 local terms energy: -250.070550 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -801.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.073026 (E_RNA) where: Base-Base interactions energy: -556.967 where: short stacking energy: -237.770 Base-Backbone interact. energy: -1.175 local terms energy: -244.930533 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -782.661257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.661257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.594725 (E_RNA) where: Base-Base interactions energy: -525.851 where: short stacking energy: -222.470 Base-Backbone interact. energy: 0.212 local terms energy: -258.955609 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -770.504718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.504718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.363273 (E_RNA) where: Base-Base interactions energy: -533.752 where: short stacking energy: -230.067 Base-Backbone interact. energy: -1.708 local terms energy: -235.903544 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -704.126496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.126496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.297109 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -203.430 Base-Backbone interact. energy: -1.270 local terms energy: -224.441526 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -654.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.428893 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -197.901 Base-Backbone interact. energy: -0.837 local terms energy: -230.379069 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -617.054004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.746091 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.812 local terms energy: -206.357126 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 1.692 (S_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: 300 Temperature: 1.250000 Total energy: -599.271301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090338 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -163.267 Base-Backbone interact. energy: -1.822 local terms energy: -190.793062 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -607.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031289 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -174.053 Base-Backbone interact. energy: 1.320 local terms energy: -203.153368 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -583.323119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969150 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -189.895 Base-Backbone interact. energy: -1.061 local terms energy: -168.922153 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -836.578864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.578864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.839237 (E_RNA) where: Base-Base interactions energy: -573.298 where: short stacking energy: -238.789 Base-Backbone interact. energy: -0.242 local terms energy: -263.298552 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -804.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.401540 (E_RNA) where: Base-Base interactions energy: -554.536 where: short stacking energy: -233.510 Base-Backbone interact. energy: -2.483 local terms energy: -250.382481 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -793.533490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.533490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.728403 (E_RNA) where: Base-Base interactions energy: -544.511 where: short stacking energy: -227.228 Base-Backbone interact. energy: -0.784 local terms energy: -249.432982 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -784.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.043169 (E_RNA) where: Base-Base interactions energy: -528.065 where: short stacking energy: -217.370 Base-Backbone interact. energy: -0.846 local terms energy: -257.132643 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -700.405012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.405012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.256143 (E_RNA) where: Base-Base interactions energy: -485.085 where: short stacking energy: -209.606 Base-Backbone interact. energy: 0.054 local terms energy: -217.224603 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -659.176375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.176375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.612944 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -200.365 Base-Backbone interact. energy: -0.891 local terms energy: -216.871389 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -621.309523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.309523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.390078 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.342 local terms energy: -203.433536 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -617.138594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.138594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247029 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -177.169 Base-Backbone interact. energy: -2.023 local terms energy: -183.650217 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -598.144601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888659 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -177.534 Base-Backbone interact. energy: 2.190 local terms energy: -199.759924 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -575.353064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452120 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -166.365 Base-Backbone interact. energy: 2.925 local terms energy: -190.516566 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -828.337756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.337756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.060605 (E_RNA) where: Base-Base interactions energy: -567.320 where: short stacking energy: -243.348 Base-Backbone interact. energy: -0.684 local terms energy: -262.056325 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -826.417995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.240400 (E_RNA) where: Base-Base interactions energy: -563.286 where: short stacking energy: -245.043 Base-Backbone interact. energy: -1.135 local terms energy: -262.818980 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -789.796117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.796117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.494430 (E_RNA) where: Base-Base interactions energy: -546.280 where: short stacking energy: -231.731 Base-Backbone interact. energy: -1.032 local terms energy: -243.182232 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -780.162021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.162021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.901671 (E_RNA) where: Base-Base interactions energy: -536.629 where: short stacking energy: -225.446 Base-Backbone interact. energy: -0.233 local terms energy: -245.039995 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -701.656278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.656278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.598589 (E_RNA) where: Base-Base interactions energy: -475.838 where: short stacking energy: -201.986 Base-Backbone interact. energy: -0.925 local terms energy: -226.835240 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -669.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.936758 (E_RNA) where: Base-Base interactions energy: -464.658 where: short stacking energy: -211.640 Base-Backbone interact. energy: -0.782 local terms energy: -204.496124 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -621.664445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.664445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.024224 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -180.875 Base-Backbone interact. energy: 0.572 local terms energy: -221.857989 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -611.593196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.593196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.094833 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -180.766 Base-Backbone interact. energy: -1.183 local terms energy: -199.998390 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -597.819374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933150 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -182.382 Base-Backbone interact. energy: -0.886 local terms energy: -198.781079 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -579.985573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340574 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -165.981 Base-Backbone interact. energy: -2.039 local terms energy: -191.691866 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -804.124988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.124988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.855787 (E_RNA) where: Base-Base interactions energy: -551.968 where: short stacking energy: -238.112 Base-Backbone interact. energy: 0.778 local terms energy: -254.665785 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -76.594 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -822.027051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.027051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.963889 (E_RNA) where: Base-Base interactions energy: -569.924 where: short stacking energy: -239.759 Base-Backbone interact. energy: -1.675 local terms energy: -252.365304 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -789.788846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.788846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.905877 (E_RNA) where: Base-Base interactions energy: -540.384 where: short stacking energy: -236.636 Base-Backbone interact. energy: -2.275 local terms energy: -248.246389 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -764.923249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.923249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.807302 (E_RNA) where: Base-Base interactions energy: -538.057 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.695 local terms energy: -227.055689 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -689.364465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.364465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.770005 (E_RNA) where: Base-Base interactions energy: -458.737 where: short stacking energy: -195.480 Base-Backbone interact. energy: 0.772 local terms energy: -233.805227 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -665.817851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.817851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.950891 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -198.290 Base-Backbone interact. energy: -0.269 local terms energy: -226.948337 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -627.549000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.549000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.992668 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.343 local terms energy: -208.232202 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -615.963297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.963297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748770 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.350 local terms energy: -200.094244 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -604.445569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931881 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -169.682 Base-Backbone interact. energy: 0.300 local terms energy: -193.052271 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -577.924264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742416 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.496 local terms energy: -189.663503 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -813.071728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.071728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.824526 (E_RNA) where: Base-Base interactions energy: -559.333 where: short stacking energy: -225.034 Base-Backbone interact. energy: -0.457 local terms energy: -254.033998 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -800.633537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.633537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.914769 (E_RNA) where: Base-Base interactions energy: -545.771 where: short stacking energy: -241.858 Base-Backbone interact. energy: -0.285 local terms energy: -255.858555 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -772.020278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.020278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.079999 (E_RNA) where: Base-Base interactions energy: -525.422 where: short stacking energy: -212.620 Base-Backbone interact. energy: -0.050 local terms energy: -248.608085 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 2.060 (S_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: 304 Temperature: 1.050000 Total energy: -751.646537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.646537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.395584 (E_RNA) where: Base-Base interactions energy: -522.787 where: short stacking energy: -219.101 Base-Backbone interact. energy: -1.902 local terms energy: -228.706580 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -701.232887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.232887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.026164 (E_RNA) where: Base-Base interactions energy: -489.296 where: short stacking energy: -208.184 Base-Backbone interact. energy: -0.037 local terms energy: -213.693111 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -644.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.541111 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -182.651 Base-Backbone interact. energy: -0.391 local terms energy: -199.909755 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -653.706793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.706793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.271578 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -193.980 Base-Backbone interact. energy: -1.557 local terms energy: -210.396234 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -606.970205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669043 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.486 local terms energy: -199.288473 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -600.950382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914614 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -187.578 Base-Backbone interact. energy: 0.417 local terms energy: -175.940410 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -572.042773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358438 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -154.934 Base-Backbone interact. energy: 0.703 local terms energy: -188.006217 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -812.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.180710 (E_RNA) where: Base-Base interactions energy: -563.062 where: short stacking energy: -225.420 Base-Backbone interact. energy: -0.715 local terms energy: -250.403723 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -819.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.242813 (E_RNA) where: Base-Base interactions energy: -571.371 where: short stacking energy: -248.276 Base-Backbone interact. energy: -0.399 local terms energy: -248.472447 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -80.438 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -789.162600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.077119 (E_RNA) where: Base-Base interactions energy: -545.073 where: short stacking energy: -227.552 Base-Backbone interact. energy: -0.302 local terms energy: -245.702101 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -766.317271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.317271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.621616 (E_RNA) where: Base-Base interactions energy: -519.384 where: short stacking energy: -219.151 Base-Backbone interact. energy: -1.467 local terms energy: -245.771125 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -697.289287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.289287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.538470 (E_RNA) where: Base-Base interactions energy: -476.996 where: short stacking energy: -204.550 Base-Backbone interact. energy: 1.325 local terms energy: -221.867881 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -639.895433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.895433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.324317 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -190.225 Base-Backbone interact. energy: 1.178 local terms energy: -205.925020 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -641.693752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.600892 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -177.680 Base-Backbone interact. energy: -0.564 local terms energy: -218.788555 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -633.650303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.650303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.509002 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -178.180 Base-Backbone interact. energy: 1.792 local terms energy: -211.140733 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -579.941141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.573129 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.366 local terms energy: -192.045929 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -553.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092438 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -157.151 Base-Backbone interact. energy: 1.701 local terms energy: -201.954034 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -814.338452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.338452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.406975 (E_RNA) where: Base-Base interactions energy: -562.836 where: short stacking energy: -238.883 Base-Backbone interact. energy: -0.912 local terms energy: -252.659253 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: 2.069 (S_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: 306 Temperature: 0.950000 Total energy: -812.567944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.567944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.314779 (E_RNA) where: Base-Base interactions energy: -588.368 where: short stacking energy: -249.780 Base-Backbone interact. energy: 0.203 local terms energy: -226.150121 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -793.008253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.008253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.641044 (E_RNA) where: Base-Base interactions energy: -540.148 where: short stacking energy: -217.914 Base-Backbone interact. energy: 2.590 local terms energy: -258.082812 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -77.382 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -760.691696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.691696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.096588 (E_RNA) where: Base-Base interactions energy: -530.047 where: short stacking energy: -228.677 Base-Backbone interact. energy: -1.169 local terms energy: -229.880500 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -686.967625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.967625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.017053 (E_RNA) where: Base-Base interactions energy: -459.806 where: short stacking energy: -205.172 Base-Backbone interact. energy: -0.440 local terms energy: -228.770533 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -658.682514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.682514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.833792 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -191.597 Base-Backbone interact. energy: -1.035 local terms energy: -223.187932 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -649.371650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.371650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.516307 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -181.659 Base-Backbone interact. energy: -1.748 local terms energy: -218.036850 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -647.255690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.255690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.146584 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -180.032 Base-Backbone interact. energy: -0.743 local terms energy: -222.013295 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 2.891 (S_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: 306 Temperature: 1.300000 Total energy: -572.837355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454571 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -155.507 Base-Backbone interact. energy: 1.116 local terms energy: -183.113475 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -546.783497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877417 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -145.974 Base-Backbone interact. energy: -1.264 local terms energy: -190.573704 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -826.061415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.061415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.448376 (E_RNA) where: Base-Base interactions energy: -563.531 where: short stacking energy: -233.484 Base-Backbone interact. energy: -0.485 local terms energy: -263.432865 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -822.680048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.680048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.590319 (E_RNA) where: Base-Base interactions energy: -554.326 where: short stacking energy: -234.053 Base-Backbone interact. energy: -0.469 local terms energy: -268.795307 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -794.171065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.171065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.092635 (E_RNA) where: Base-Base interactions energy: -536.870 where: short stacking energy: -231.907 Base-Backbone interact. energy: -2.317 local terms energy: -256.905193 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -742.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.508462 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -210.415 Base-Backbone interact. energy: 1.172 local terms energy: -246.278709 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -684.062054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.062054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.188365 (E_RNA) where: Base-Base interactions energy: -462.243 where: short stacking energy: -197.039 Base-Backbone interact. energy: -0.169 local terms energy: -222.776260 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -668.456274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.456274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.905110 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -180.803 Base-Backbone interact. energy: -0.038 local terms energy: -222.340648 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -637.795951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.795951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.591071 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -185.873 Base-Backbone interact. energy: 3.329 local terms energy: -211.855929 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: 1.795 (S_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: 307 Temperature: 1.250000 Total energy: -599.650207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409655 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.076 local terms energy: -198.684917 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -600.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424986 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -177.944 Base-Backbone interact. energy: -1.197 local terms energy: -200.584845 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -567.234612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743375 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.850 local terms energy: -187.470470 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -821.611492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.611492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.668203 (E_RNA) where: Base-Base interactions energy: -557.110 where: short stacking energy: -245.219 Base-Backbone interact. energy: -0.409 local terms energy: -266.149377 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -823.903207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.903207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.067436 (E_RNA) where: Base-Base interactions energy: -550.063 where: short stacking energy: -224.907 Base-Backbone interact. energy: -0.121 local terms energy: -274.883872 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -787.415422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.831996 (E_RNA) where: Base-Base interactions energy: -549.545 where: short stacking energy: -231.251 Base-Backbone interact. energy: -2.018 local terms energy: -236.269280 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -748.373671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.373671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.215245 (E_RNA) where: Base-Base interactions energy: -512.260 where: short stacking energy: -218.794 Base-Backbone interact. energy: -0.183 local terms energy: -236.772068 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -695.564443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.564443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.105308 (E_RNA) where: Base-Base interactions energy: -484.959 where: short stacking energy: -202.562 Base-Backbone interact. energy: -0.685 local terms energy: -210.461462 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -657.406165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.406165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.801439 (E_RNA) where: Base-Base interactions energy: -451.372 where: short stacking energy: -193.753 Base-Backbone interact. energy: 0.047 local terms energy: -207.476289 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -618.095290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.095290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.655142 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -168.945 Base-Backbone interact. energy: -1.385 local terms energy: -202.511416 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -605.824927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669213 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.740 local terms energy: -196.751835 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -628.448684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.448684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.535688 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -191.035 Base-Backbone interact. energy: -0.079 local terms energy: -211.703691 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -576.923505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921253 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.732 local terms energy: -178.854060 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. 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: -819.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.413420 (E_RNA) where: Base-Base interactions energy: -561.077 where: short stacking energy: -238.322 Base-Backbone interact. energy: -1.244 local terms energy: -258.091718 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -73.756 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -813.650606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.650606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.732417 (E_RNA) where: Base-Base interactions energy: -547.078 where: short stacking energy: -246.731 Base-Backbone interact. energy: -0.747 local terms energy: -267.906822 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -81.000 Dist. restrs. and SS energy: 2.082 (S_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: 309 Temperature: 1.000000 Total energy: -794.975495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.975495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.485524 (E_RNA) where: Base-Base interactions energy: -555.442 where: short stacking energy: -228.508 Base-Backbone interact. energy: -0.249 local terms energy: -240.794353 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -717.221248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.221248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.662017 (E_RNA) where: Base-Base interactions energy: -496.613 where: short stacking energy: -209.796 Base-Backbone interact. energy: 0.852 local terms energy: -222.900490 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -698.539194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.539194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.038866 (E_RNA) where: Base-Base interactions energy: -457.919 where: short stacking energy: -191.034 Base-Backbone interact. energy: -0.636 local terms energy: -240.483543 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -662.648209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.648209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.701401 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -202.099 Base-Backbone interact. energy: -1.312 local terms energy: -209.327180 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -620.686213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.686213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.938364 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -166.439 Base-Backbone interact. energy: 1.143 local terms energy: -213.024538 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -601.647366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930191 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -166.361 Base-Backbone interact. energy: 1.685 local terms energy: -189.563724 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -590.582064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501348 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -178.588 Base-Backbone interact. energy: 7.387 local terms energy: -199.843270 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -597.428643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.428643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.371555 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.674 local terms energy: -204.383102 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. 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: -818.917291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.917291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.900618 (E_RNA) where: Base-Base interactions energy: -544.464 where: short stacking energy: -236.486 Base-Backbone interact. energy: -1.678 local terms energy: -274.759097 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -77.388 Dist. restrs. and SS energy: 1.983 (S_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: 310 Temperature: 0.950000 Total energy: -808.614143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.614143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.872326 (E_RNA) where: Base-Base interactions energy: -549.787 where: short stacking energy: -230.749 Base-Backbone interact. energy: 2.877 local terms energy: -262.962270 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -773.307072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.307072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.036809 (E_RNA) where: Base-Base interactions energy: -530.076 where: short stacking energy: -229.730 Base-Backbone interact. energy: -0.783 local terms energy: -244.178648 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -71.379 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -722.299169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.299169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.161306 (E_RNA) where: Base-Base interactions energy: -493.059 where: short stacking energy: -215.948 Base-Backbone interact. energy: 2.439 local terms energy: -232.541324 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -687.165382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.165382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.575469 (E_RNA) where: Base-Base interactions energy: -455.759 where: short stacking energy: -184.303 Base-Backbone interact. energy: -1.681 local terms energy: -230.135919 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -637.557227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.557227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.605575 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -178.034 Base-Backbone interact. energy: -1.581 local terms energy: -222.267293 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 1.048 (S_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: 310 Temperature: 1.200000 Total energy: -644.183060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.183060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.852056 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -188.335 Base-Backbone interact. energy: -0.782 local terms energy: -217.584198 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -602.011646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154150 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.248 local terms energy: -214.111180 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -592.001540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123219 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.543 local terms energy: -205.624534 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -587.435756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359675 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.213 local terms energy: -188.973286 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -837.625221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.625221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.927347 (E_RNA) where: Base-Base interactions energy: -567.829 where: short stacking energy: -257.656 Base-Backbone interact. energy: -1.500 local terms energy: -270.598468 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: 2.302 (S_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: 311 Temperature: 0.950000 Total energy: -811.124733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.124733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.997283 (E_RNA) where: Base-Base interactions energy: -549.201 where: short stacking energy: -241.730 Base-Backbone interact. energy: -0.287 local terms energy: -262.509219 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -768.829824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.829824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.802625 (E_RNA) where: Base-Base interactions energy: -519.994 where: short stacking energy: -215.211 Base-Backbone interact. energy: -1.012 local terms energy: -248.796750 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -746.493067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.493067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.252802 (E_RNA) where: Base-Base interactions energy: -518.761 where: short stacking energy: -213.826 Base-Backbone interact. energy: -0.319 local terms energy: -228.172603 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -697.320390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.320390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.781166 (E_RNA) where: Base-Base interactions energy: -478.459 where: short stacking energy: -189.576 Base-Backbone interact. energy: 2.314 local terms energy: -221.635915 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -646.592012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.592012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.997641 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.381 local terms energy: -218.196016 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -647.331701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.331701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.319072 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -187.384 Base-Backbone interact. energy: -0.201 local terms energy: -207.682197 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 1.987 (S_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: 311 Temperature: 1.250000 Total energy: -621.958186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.958186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.254770 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -182.171 Base-Backbone interact. energy: -0.073 local terms energy: -200.978509 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -604.716173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570529 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -185.980 Base-Backbone interact. energy: -0.300 local terms energy: -198.676571 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -626.025657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.025657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.027772 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -184.231 Base-Backbone interact. energy: 0.192 local terms energy: -213.214767 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. 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: -816.688734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.688734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.215158 (E_RNA) where: Base-Base interactions energy: -551.751 where: short stacking energy: -237.184 Base-Backbone interact. energy: -0.934 local terms energy: -265.529719 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -815.116605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.116605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.906891 (E_RNA) where: Base-Base interactions energy: -554.347 where: short stacking energy: -236.213 Base-Backbone interact. energy: -0.084 local terms energy: -261.476215 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -799.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.145259 (E_RNA) where: Base-Base interactions energy: -547.092 where: short stacking energy: -224.676 Base-Backbone interact. energy: 0.057 local terms energy: -253.109707 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -753.406159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.280444 (E_RNA) where: Base-Base interactions energy: -508.401 where: short stacking energy: -222.315 Base-Backbone interact. energy: 0.363 local terms energy: -246.242672 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -686.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.134728 (E_RNA) where: Base-Base interactions energy: -469.101 where: short stacking energy: -201.947 Base-Backbone interact. energy: -1.256 local terms energy: -217.777659 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 1.930 (S_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: 312 Temperature: 1.150000 Total energy: -641.755264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.299994 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.574 local terms energy: -203.210754 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 1.545 (S_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: 312 Temperature: 1.200000 Total energy: -621.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.541225 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -187.073 Base-Backbone interact. energy: -0.754 local terms energy: -208.684766 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -613.773791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263496 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.394 local terms energy: -226.338381 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -605.655740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.655740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359844 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -163.290 Base-Backbone interact. energy: 0.303 local terms energy: -216.471735 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -581.687824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520494 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -154.370 Base-Backbone interact. energy: 0.388 local terms energy: -210.065937 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -808.559206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.839155 (E_RNA) where: Base-Base interactions energy: -549.115 where: short stacking energy: -239.275 Base-Backbone interact. energy: -0.760 local terms energy: -259.964173 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 1.280 (S_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: 313 Temperature: 0.950000 Total energy: -801.043267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.043267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.410069 (E_RNA) where: Base-Base interactions energy: -552.932 where: short stacking energy: -237.626 Base-Backbone interact. energy: 0.074 local terms energy: -249.551171 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -806.962284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.962284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.497628 (E_RNA) where: Base-Base interactions energy: -559.053 where: short stacking energy: -224.487 Base-Backbone interact. energy: -1.280 local terms energy: -248.164759 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -735.105938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.105938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.968880 (E_RNA) where: Base-Base interactions energy: -493.138 where: short stacking energy: -212.791 Base-Backbone interact. energy: 0.373 local terms energy: -243.204838 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -728.628145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.628145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.100866 (E_RNA) where: Base-Base interactions energy: -500.522 where: short stacking energy: -217.815 Base-Backbone interact. energy: -0.260 local terms energy: -229.318676 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -636.731733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.731733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.427234 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -184.607 Base-Backbone interact. energy: -1.002 local terms energy: -208.600255 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -632.382242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.382242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.410258 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -191.723 Base-Backbone interact. energy: 1.132 local terms energy: -199.460516 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -633.662177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.662177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.607514 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -193.636 Base-Backbone interact. energy: -0.936 local terms energy: -212.770267 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -609.396597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723783 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -178.887 Base-Backbone interact. energy: -1.284 local terms energy: -192.616125 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -605.091802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445336 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -175.091 Base-Backbone interact. energy: -1.253 local terms energy: -197.596474 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. 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: -816.419363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.419363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.137140 (E_RNA) where: Base-Base interactions energy: -557.628 where: short stacking energy: -238.100 Base-Backbone interact. energy: -0.667 local terms energy: -259.841990 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: 1.718 (S_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: 314 Temperature: 0.950000 Total energy: -819.812681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.812681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.848360 (E_RNA) where: Base-Base interactions energy: -566.022 where: short stacking energy: -243.912 Base-Backbone interact. energy: 0.243 local terms energy: -256.069537 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 2.036 (S_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: 314 Temperature: 1.000000 Total energy: -796.168212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.168212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.906483 (E_RNA) where: Base-Base interactions energy: -544.436 where: short stacking energy: -224.686 Base-Backbone interact. energy: -0.752 local terms energy: -253.717950 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -741.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.403905 (E_RNA) where: Base-Base interactions energy: -515.561 where: short stacking energy: -207.696 Base-Backbone interact. energy: -0.684 local terms energy: -226.158491 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -730.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.804588 (E_RNA) where: Base-Base interactions energy: -482.208 where: short stacking energy: -202.617 Base-Backbone interact. energy: -0.733 local terms energy: -249.863281 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -640.126177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.126177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.304895 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -190.420 Base-Backbone interact. energy: 0.394 local terms energy: -220.843685 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. 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: -659.099675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.099675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.373106 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -185.500 Base-Backbone interact. energy: -0.719 local terms energy: -226.464831 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -609.629271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533653 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -163.717 Base-Backbone interact. energy: -1.686 local terms energy: -203.477742 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -584.425824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826970 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -178.579 Base-Backbone interact. energy: -0.398 local terms energy: -207.212516 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -582.768128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330279 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -163.777 Base-Backbone interact. energy: 0.571 local terms energy: -178.318574 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -819.659545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.659545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.938536 (E_RNA) where: Base-Base interactions energy: -558.919 where: short stacking energy: -239.464 Base-Backbone interact. energy: -1.316 local terms energy: -260.704042 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -81.475 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -818.234325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.234325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.790597 (E_RNA) where: Base-Base interactions energy: -560.298 where: short stacking energy: -231.745 Base-Backbone interact. energy: -0.270 local terms energy: -258.222700 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -803.471080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.471080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.941292 (E_RNA) where: Base-Base interactions energy: -542.435 where: short stacking energy: -235.887 Base-Backbone interact. energy: -0.663 local terms energy: -260.842975 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -740.330643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.330643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.669475 (E_RNA) where: Base-Base interactions energy: -502.278 where: short stacking energy: -221.675 Base-Backbone interact. energy: 2.426 local terms energy: -241.817812 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -73.934 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -744.734516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.734516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.794443 (E_RNA) where: Base-Base interactions energy: -521.093 where: short stacking energy: -222.342 Base-Backbone interact. energy: -0.883 local terms energy: -224.818389 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -669.359004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.359004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.696050 (E_RNA) where: Base-Base interactions energy: -453.913 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.829 local terms energy: -214.953927 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -626.905516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.905516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.897939 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.178 local terms energy: -215.684038 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -599.940402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933987 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.558 local terms energy: -205.940400 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -613.620464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158646 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -195.103 Base-Backbone interact. energy: 0.312 local terms energy: -193.889368 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -583.399013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097156 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.176 local terms energy: -184.998173 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -835.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.523083 (E_RNA) where: Base-Base interactions energy: -578.347 where: short stacking energy: -236.716 Base-Backbone interact. energy: -1.982 local terms energy: -256.193319 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -807.872133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.872133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.622368 (E_RNA) where: Base-Base interactions energy: -530.725 where: short stacking energy: -235.008 Base-Backbone interact. energy: -0.878 local terms energy: -277.019748 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -797.542495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.542495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.778442 (E_RNA) where: Base-Base interactions energy: -546.872 where: short stacking energy: -222.238 Base-Backbone interact. energy: -0.515 local terms energy: -250.392208 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -746.004153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.004153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.052898 (E_RNA) where: Base-Base interactions energy: -508.514 where: short stacking energy: -214.500 Base-Backbone interact. energy: -0.757 local terms energy: -237.781692 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -716.701013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.701013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.443363 (E_RNA) where: Base-Base interactions energy: -482.705 where: short stacking energy: -209.218 Base-Backbone interact. energy: 3.210 local terms energy: -238.948025 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -658.006977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.006977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.943796 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -186.596 Base-Backbone interact. energy: -0.348 local terms energy: -226.410852 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -626.754852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.754852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.084212 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -188.761 Base-Backbone interact. energy: 0.140 local terms energy: -209.081729 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -614.284456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.284456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078391 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -172.971 Base-Backbone interact. energy: 3.324 local terms energy: -205.941399 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -594.777003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027413 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.562 local terms energy: -202.669423 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 1.250 (S_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: 316 Temperature: 1.350000 Total energy: -582.348107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583388 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.822 local terms energy: -195.449867 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. 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: -842.767487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.767487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.037976 (E_RNA) where: Base-Base interactions energy: -573.913 where: short stacking energy: -240.456 Base-Backbone interact. energy: -0.375 local terms energy: -269.750595 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -792.407633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.407633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.068337 (E_RNA) where: Base-Base interactions energy: -540.831 where: short stacking energy: -221.141 Base-Backbone interact. energy: -0.421 local terms energy: -251.815745 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -805.348027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.348027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.137606 (E_RNA) where: Base-Base interactions energy: -549.787 where: short stacking energy: -248.300 Base-Backbone interact. energy: -0.540 local terms energy: -255.810940 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -732.043757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.043757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.246710 (E_RNA) where: Base-Base interactions energy: -482.342 where: short stacking energy: -205.897 Base-Backbone interact. energy: -0.924 local terms energy: -248.981275 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -766.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.635609 (E_RNA) where: Base-Base interactions energy: -528.990 where: short stacking energy: -213.629 Base-Backbone interact. energy: -1.911 local terms energy: -236.734179 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -652.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.998023 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -190.962 Base-Backbone interact. energy: -0.313 local terms energy: -223.966912 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -628.836994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.836994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252711 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -188.218 Base-Backbone interact. energy: -0.801 local terms energy: -203.829370 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -609.203317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.047779 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -190.638 Base-Backbone interact. energy: -0.561 local terms energy: -186.847031 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -592.847553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784335 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.795 local terms energy: -210.186063 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -587.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443968 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.635 local terms energy: -206.092457 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -822.773901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.773901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.455683 (E_RNA) where: Base-Base interactions energy: -559.086 where: short stacking energy: -233.258 Base-Backbone interact. energy: -0.529 local terms energy: -264.839913 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -805.639575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.639575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.134515 (E_RNA) where: Base-Base interactions energy: -555.396 where: short stacking energy: -242.547 Base-Backbone interact. energy: -0.290 local terms energy: -251.449026 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -780.336844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.336844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.771403 (E_RNA) where: Base-Base interactions energy: -513.652 where: short stacking energy: -231.141 Base-Backbone interact. energy: -0.315 local terms energy: -267.804497 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -742.569649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.569649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.347109 (E_RNA) where: Base-Base interactions energy: -504.555 where: short stacking energy: -213.626 Base-Backbone interact. energy: -1.617 local terms energy: -237.174484 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -732.468940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.985586 (E_RNA) where: Base-Base interactions energy: -505.603 where: short stacking energy: -219.430 Base-Backbone interact. energy: -2.463 local terms energy: -224.920304 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -647.687070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.687070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.817743 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -187.748 Base-Backbone interact. energy: -0.539 local terms energy: -207.829530 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -631.527398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.527398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.917541 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -172.675 Base-Backbone interact. energy: 1.347 local terms energy: -218.665951 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -634.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.748656 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -191.073 Base-Backbone interact. energy: -1.715 local terms energy: -211.071968 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -604.251735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302171 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.889 local terms energy: -205.908200 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -560.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725120 (E_RNA) where: Base-Base interactions energy: -379.661 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.257 local terms energy: -182.807846 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -810.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.893898 (E_RNA) where: Base-Base interactions energy: -540.948 where: short stacking energy: -232.157 Base-Backbone interact. energy: 1.341 local terms energy: -272.286781 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -817.054734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.054734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.204266 (E_RNA) where: Base-Base interactions energy: -545.800 where: short stacking energy: -247.277 Base-Backbone interact. energy: -1.746 local terms energy: -271.658068 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: 2.150 (S_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: 319 Temperature: 1.000000 Total energy: -792.704909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.704909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.777768 (E_RNA) where: Base-Base interactions energy: -556.891 where: short stacking energy: -229.227 Base-Backbone interact. energy: -0.472 local terms energy: -236.415227 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -748.312346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.312346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.880251 (E_RNA) where: Base-Base interactions energy: -503.795 where: short stacking energy: -215.270 Base-Backbone interact. energy: -1.249 local terms energy: -243.835405 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -742.991259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.991259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.706383 (E_RNA) where: Base-Base interactions energy: -502.632 where: short stacking energy: -231.108 Base-Backbone interact. energy: 0.488 local terms energy: -242.562008 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -640.711952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.711952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.261443 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -182.764 Base-Backbone interact. energy: -1.095 local terms energy: -201.222663 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -613.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763784 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.155 local terms energy: -193.831059 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -580.628186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620145 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -179.547 Base-Backbone interact. energy: 0.567 local terms energy: -176.576832 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -604.072579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507383 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.494 local terms energy: -208.633425 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -566.189308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460916 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.082 local terms energy: -175.841023 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -801.874752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.874752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.372517 (E_RNA) where: Base-Base interactions energy: -540.877 where: short stacking energy: -231.584 Base-Backbone interact. energy: 0.253 local terms energy: -261.748119 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -809.404630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.404630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.238171 (E_RNA) where: Base-Base interactions energy: -550.095 where: short stacking energy: -236.595 Base-Backbone interact. energy: -0.551 local terms energy: -259.592444 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -799.656570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.656570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.175387 (E_RNA) where: Base-Base interactions energy: -545.300 where: short stacking energy: -238.157 Base-Backbone interact. energy: -0.381 local terms energy: -255.494455 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -785.547207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.547207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.335605 (E_RNA) where: Base-Base interactions energy: -544.985 where: short stacking energy: -226.328 Base-Backbone interact. energy: 0.037 local terms energy: -241.388036 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -738.463215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.463215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.799755 (E_RNA) where: Base-Base interactions energy: -501.158 where: short stacking energy: -213.519 Base-Backbone interact. energy: -0.947 local terms energy: -236.695747 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -636.449173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.449173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.296479 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -179.546 Base-Backbone interact. energy: -0.765 local terms energy: -198.567522 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -610.041208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350611 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.635 local terms energy: -204.845355 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -621.430061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.430061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.690763 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.345 local terms energy: -207.947114 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -627.255844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.255844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.497252 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -187.614 Base-Backbone interact. energy: 0.592 local terms energy: -200.632279 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -575.467732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470240 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -161.373 Base-Backbone interact. energy: 1.181 local terms energy: -195.887610 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -814.779405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.779405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.548201 (E_RNA) where: Base-Base interactions energy: -537.243 where: short stacking energy: -231.402 Base-Backbone interact. energy: -1.825 local terms energy: -277.481092 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 1.769 (S_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: 321 Temperature: 0.950000 Total energy: -791.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.393485 (E_RNA) where: Base-Base interactions energy: -542.521 where: short stacking energy: -236.726 Base-Backbone interact. energy: -0.030 local terms energy: -249.842058 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -782.986099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.986099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.822061 (E_RNA) where: Base-Base interactions energy: -528.356 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.565 local terms energy: -254.901696 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -72.159 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -787.787674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.787674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.751252 (E_RNA) where: Base-Base interactions energy: -534.653 where: short stacking energy: -232.742 Base-Backbone interact. energy: -0.286 local terms energy: -254.812469 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -76.278 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. 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: -756.748765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.748765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.506040 (E_RNA) where: Base-Base interactions energy: -501.867 where: short stacking energy: -222.854 Base-Backbone interact. energy: 2.207 local terms energy: -257.845452 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -647.602519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.602519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.239236 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -186.943 Base-Backbone interact. energy: -0.764 local terms energy: -205.019597 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -628.867984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.867984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.498693 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -171.578 Base-Backbone interact. energy: 0.560 local terms energy: -205.983352 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -635.431124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.431124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.735880 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -192.912 Base-Backbone interact. energy: -0.425 local terms energy: -215.978897 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -596.119888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693410 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -175.076 Base-Backbone interact. energy: -2.294 local terms energy: -196.133450 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -559.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.101244 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -153.320 Base-Backbone interact. energy: 1.379 local terms energy: -195.350515 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -827.627478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.627478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.368903 (E_RNA) where: Base-Base interactions energy: -559.817 where: short stacking energy: -243.071 Base-Backbone interact. energy: -0.795 local terms energy: -267.756969 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -799.941861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.941861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.246094 (E_RNA) where: Base-Base interactions energy: -548.402 where: short stacking energy: -229.569 Base-Backbone interact. energy: -1.087 local terms energy: -250.756737 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -803.797253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.797253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.506000 (E_RNA) where: Base-Base interactions energy: -555.042 where: short stacking energy: -241.653 Base-Backbone interact. energy: -0.903 local terms energy: -252.560116 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -799.360508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.360508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.758380 (E_RNA) where: Base-Base interactions energy: -541.350 where: short stacking energy: -232.095 Base-Backbone interact. energy: -0.420 local terms energy: -257.988563 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -761.633335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.633335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.376748 (E_RNA) where: Base-Base interactions energy: -522.171 where: short stacking energy: -226.680 Base-Backbone interact. energy: -2.041 local terms energy: -238.164601 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -642.563630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.563630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.790026 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -183.812 Base-Backbone interact. energy: -0.040 local terms energy: -221.354496 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -626.938135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.938135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.706169 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.827 local terms energy: -201.479105 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -602.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088701 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.535 local terms energy: -189.227441 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -594.166728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284004 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.794 local terms energy: -194.255215 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -581.823486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.823486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170359 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.558 local terms energy: -180.399981 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -824.548841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.548841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.425839 (E_RNA) where: Base-Base interactions energy: -562.785 where: short stacking energy: -246.810 Base-Backbone interact. energy: -0.192 local terms energy: -262.448781 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -801.612282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.612282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.674922 (E_RNA) where: Base-Base interactions energy: -552.119 where: short stacking energy: -243.785 Base-Backbone interact. energy: -1.189 local terms energy: -251.366699 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -811.957778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.957778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.577957 (E_RNA) where: Base-Base interactions energy: -564.335 where: short stacking energy: -231.860 Base-Backbone interact. energy: -0.538 local terms energy: -247.704739 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -798.410411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.410411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.282779 (E_RNA) where: Base-Base interactions energy: -545.527 where: short stacking energy: -239.783 Base-Backbone interact. energy: -1.200 local terms energy: -252.555895 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -730.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.988101 (E_RNA) where: Base-Base interactions energy: -507.383 where: short stacking energy: -202.488 Base-Backbone interact. energy: -1.627 local terms energy: -222.978488 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 1.287 (S_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: 323 Temperature: 1.150000 Total energy: -650.101626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.101626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.236075 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.600 local terms energy: -226.036154 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -632.646406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.646406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.510442 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -181.316 Base-Backbone interact. energy: 3.231 local terms energy: -227.900296 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -622.464908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.464908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.721799 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -195.953 Base-Backbone interact. energy: 0.114 local terms energy: -198.197619 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -582.959366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912421 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.598 local terms energy: -191.002733 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -552.870199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434143 (E_RNA) where: Base-Base interactions energy: -365.334 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.262 local terms energy: -188.838387 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -815.215130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.215130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.306148 (E_RNA) where: Base-Base interactions energy: -559.160 where: short stacking energy: -242.691 Base-Backbone interact. energy: -0.395 local terms energy: -256.750739 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -821.421553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.421553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.506643 (E_RNA) where: Base-Base interactions energy: -567.147 where: short stacking energy: -238.686 Base-Backbone interact. energy: -0.747 local terms energy: -255.612087 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -792.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.206256 (E_RNA) where: Base-Base interactions energy: -544.474 where: short stacking energy: -222.862 Base-Backbone interact. energy: -0.324 local terms energy: -250.407912 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -796.413663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.413663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.719875 (E_RNA) where: Base-Base interactions energy: -548.335 where: short stacking energy: -222.719 Base-Backbone interact. energy: -0.699 local terms energy: -249.685484 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. 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: -726.141756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.141756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.291512 (E_RNA) where: Base-Base interactions energy: -494.853 where: short stacking energy: -218.704 Base-Backbone interact. energy: -0.716 local terms energy: -231.722707 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -628.562595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.562595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.213741 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.041 local terms energy: -207.572116 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -638.411810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.411810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.934683 (E_RNA) where: Base-Base interactions energy: -431.666 where: short stacking energy: -193.939 Base-Backbone interact. energy: 0.150 local terms energy: -207.419244 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -634.354292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.354292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.016533 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -193.449 Base-Backbone interact. energy: 0.042 local terms energy: -210.292943 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -613.000851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.991944 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.547 local terms energy: -197.371893 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -579.799512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745352 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -163.978 Base-Backbone interact. energy: 0.894 local terms energy: -196.890500 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -826.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.104646 (E_RNA) where: Base-Base interactions energy: -562.017 where: short stacking energy: -247.904 Base-Backbone interact. energy: -0.644 local terms energy: -264.443673 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -808.709146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.709146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.891316 (E_RNA) where: Base-Base interactions energy: -552.282 where: short stacking energy: -230.819 Base-Backbone interact. energy: 0.623 local terms energy: -258.232701 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 1.182 (S_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: 325 Temperature: 1.000000 Total energy: -800.716275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.716275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.531165 (E_RNA) where: Base-Base interactions energy: -556.079 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.163 local terms energy: -246.289331 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -778.417082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.417082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.375729 (E_RNA) where: Base-Base interactions energy: -534.234 where: short stacking energy: -226.798 Base-Backbone interact. energy: -0.274 local terms energy: -244.867741 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -754.635699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.635699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.851478 (E_RNA) where: Base-Base interactions energy: -529.307 where: short stacking energy: -211.622 Base-Backbone interact. energy: -1.895 local terms energy: -224.649559 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -645.740246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.740246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.170997 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.074 local terms energy: -212.420991 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -619.005554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.005554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.251488 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.432 local terms energy: -201.453679 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -636.267649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.267649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.077710 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -174.288 Base-Backbone interact. energy: -1.035 local terms energy: -203.071463 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -596.830491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188844 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -159.933 Base-Backbone interact. energy: -1.312 local terms energy: -214.454985 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -589.013148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248966 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.881 local terms energy: -195.191848 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -824.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.750531 (E_RNA) where: Base-Base interactions energy: -573.023 where: short stacking energy: -239.468 Base-Backbone interact. energy: -0.753 local terms energy: -250.975269 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -823.817485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.649426 (E_RNA) where: Base-Base interactions energy: -559.903 where: short stacking energy: -248.805 Base-Backbone interact. energy: 0.389 local terms energy: -265.135391 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -811.096672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.096672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.576345 (E_RNA) where: Base-Base interactions energy: -566.179 where: short stacking energy: -241.265 Base-Backbone interact. energy: -0.385 local terms energy: -246.012190 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -785.129741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.129741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.871019 (E_RNA) where: Base-Base interactions energy: -523.141 where: short stacking energy: -223.979 Base-Backbone interact. energy: -0.047 local terms energy: -262.683717 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -762.333335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.333335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.522592 (E_RNA) where: Base-Base interactions energy: -537.301 where: short stacking energy: -222.078 Base-Backbone interact. energy: 0.217 local terms energy: -226.438149 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -638.082319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.011452 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -178.723 Base-Backbone interact. energy: -4.167 local terms energy: -204.309469 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -631.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.440743 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -184.582 Base-Backbone interact. energy: -0.618 local terms energy: -210.175887 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -597.731837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969500 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.562 local terms energy: -193.766205 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -581.100998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960483 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -170.910 Base-Backbone interact. energy: 0.010 local terms energy: -194.618162 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 2.859 (S_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: 326 Temperature: 1.350000 Total energy: -570.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626085 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -163.024 Base-Backbone interact. energy: -2.072 local terms energy: -177.071598 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 1.537 (S_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: 327 Temperature: 0.900000 Total energy: -821.554618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.554618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.920627 (E_RNA) where: Base-Base interactions energy: -571.393 where: short stacking energy: -245.649 Base-Backbone interact. energy: -0.116 local terms energy: -250.411193 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -814.835649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.835649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.286369 (E_RNA) where: Base-Base interactions energy: -557.000 where: short stacking energy: -255.394 Base-Backbone interact. energy: 1.218 local terms energy: -259.504431 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -801.516462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.516462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.992790 (E_RNA) where: Base-Base interactions energy: -537.137 where: short stacking energy: -234.469 Base-Backbone interact. energy: -0.244 local terms energy: -264.611512 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -79.121 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -759.337303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.337303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.658733 (E_RNA) where: Base-Base interactions energy: -525.095 where: short stacking energy: -210.748 Base-Backbone interact. energy: -4.299 local terms energy: -230.265137 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -762.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.757806 (E_RNA) where: Base-Base interactions energy: -517.786 where: short stacking energy: -226.650 Base-Backbone interact. energy: -0.090 local terms energy: -245.881497 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -639.264279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.264279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.821915 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -190.020 Base-Backbone interact. energy: 0.440 local terms energy: -205.876662 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -611.707759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.707759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.050231 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -174.205 Base-Backbone interact. energy: 0.555 local terms energy: -188.579445 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -607.886265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.572553 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.169 local terms energy: -202.738280 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -589.166996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.703139 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -166.017 Base-Backbone interact. energy: -1.659 local terms energy: -204.184553 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 2.536 (S_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: 327 Temperature: 1.350000 Total energy: -558.387922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289117 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.390 local terms energy: -185.700563 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.901 (S_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: 328 Temperature: 0.900000 Total energy: -831.445818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.687977 (E_RNA) where: Base-Base interactions energy: -560.422 where: short stacking energy: -238.221 Base-Backbone interact. energy: -1.379 local terms energy: -269.887731 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -817.591920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.591920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.316399 (E_RNA) where: Base-Base interactions energy: -550.660 where: short stacking energy: -234.695 Base-Backbone interact. energy: -0.763 local terms energy: -266.893478 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -78.289 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -804.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.426197 (E_RNA) where: Base-Base interactions energy: -555.155 where: short stacking energy: -240.593 Base-Backbone interact. energy: -0.703 local terms energy: -249.568727 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -753.676826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.676826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.488962 (E_RNA) where: Base-Base interactions energy: -521.519 where: short stacking energy: -216.319 Base-Backbone interact. energy: -0.972 local terms energy: -231.998224 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -754.480898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.480898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.365616 (E_RNA) where: Base-Base interactions energy: -510.376 where: short stacking energy: -213.011 Base-Backbone interact. energy: -0.215 local terms energy: -244.774597 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -635.689925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.689925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.023278 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -200.539 Base-Backbone interact. energy: -0.772 local terms energy: -208.757205 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -630.789518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.789518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.248907 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -173.318 Base-Backbone interact. energy: 3.120 local terms energy: -218.523215 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -585.504569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946710 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.514 local terms energy: -192.150782 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -581.308370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166740 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.562 local terms energy: -202.574633 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -572.681688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078747 (E_RNA) where: Base-Base interactions energy: -384.022 where: short stacking energy: -158.776 Base-Backbone interact. energy: 0.965 local terms energy: -190.022426 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -821.889956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.889956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.036664 (E_RNA) where: Base-Base interactions energy: -560.353 where: short stacking energy: -234.747 Base-Backbone interact. energy: -0.492 local terms energy: -262.190797 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -76.312 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -816.052940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.052940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.214607 (E_RNA) where: Base-Base interactions energy: -557.841 where: short stacking energy: -221.727 Base-Backbone interact. energy: -1.772 local terms energy: -257.602361 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -825.063492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.063492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.120282 (E_RNA) where: Base-Base interactions energy: -560.207 where: short stacking energy: -243.920 Base-Backbone interact. energy: 0.676 local terms energy: -268.589584 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -753.603246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.603246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.603543 (E_RNA) where: Base-Base interactions energy: -528.689 where: short stacking energy: -221.074 Base-Backbone interact. energy: -0.745 local terms energy: -226.170073 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -730.544475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.544475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.800771 (E_RNA) where: Base-Base interactions energy: -493.744 where: short stacking energy: -216.577 Base-Backbone interact. energy: 1.410 local terms energy: -238.466761 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -669.860754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.860754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.111933 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -193.287 Base-Backbone interact. energy: -0.814 local terms energy: -239.640586 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -650.147597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.147597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.758985 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -179.257 Base-Backbone interact. energy: -1.861 local terms energy: -226.881134 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 2.611 (S_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: 329 Temperature: 1.250000 Total energy: -613.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.277601 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -175.638 Base-Backbone interact. energy: -0.208 local terms energy: -207.768702 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. 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: -590.922444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027467 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.409 local terms energy: -196.311092 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -620.203966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.203966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.703743 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -184.267 Base-Backbone interact. energy: 0.134 local terms energy: -212.565237 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -827.398099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.398099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.898291 (E_RNA) where: Base-Base interactions energy: -584.460 where: short stacking energy: -265.668 Base-Backbone interact. energy: -0.788 local terms energy: -243.650627 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -79.829 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. 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: -803.971629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.971629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.184353 (E_RNA) where: Base-Base interactions energy: -546.430 where: short stacking energy: -234.031 Base-Backbone interact. energy: -0.451 local terms energy: -258.302897 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -802.024757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.024757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.113213 (E_RNA) where: Base-Base interactions energy: -550.164 where: short stacking energy: -239.906 Base-Backbone interact. energy: -0.368 local terms energy: -252.580887 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -774.183231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.183231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.340222 (E_RNA) where: Base-Base interactions energy: -526.140 where: short stacking energy: -212.252 Base-Backbone interact. energy: -0.457 local terms energy: -248.743240 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -755.987327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.987327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.251112 (E_RNA) where: Base-Base interactions energy: -511.075 where: short stacking energy: -213.874 Base-Backbone interact. energy: -0.473 local terms energy: -245.703846 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -661.644066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.644066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.110453 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -187.745 Base-Backbone interact. energy: -0.468 local terms energy: -230.353020 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 2.466 (S_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: 330 Temperature: 1.200000 Total energy: -618.858431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.858431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.081584 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.329 local terms energy: -209.495808 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -606.609825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808429 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -174.836 Base-Backbone interact. energy: -1.110 local terms energy: -213.329478 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -585.168112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010894 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.449 local terms energy: -189.710168 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -579.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504386 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -157.396 Base-Backbone interact. energy: 1.326 local terms energy: -195.906148 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 1.583 (S_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: 331 Temperature: 0.900000 Total energy: -834.938004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.743257 (E_RNA) where: Base-Base interactions energy: -559.104 where: short stacking energy: -240.132 Base-Backbone interact. energy: -0.897 local terms energy: -276.741322 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -811.528921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.528921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.889076 (E_RNA) where: Base-Base interactions energy: -543.279 where: short stacking energy: -232.601 Base-Backbone interact. energy: -0.504 local terms energy: -269.105919 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -765.512031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.512031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.282027 (E_RNA) where: Base-Base interactions energy: -526.413 where: short stacking energy: -223.303 Base-Backbone interact. energy: -0.054 local terms energy: -240.815129 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -770.114300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.114300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.666452 (E_RNA) where: Base-Base interactions energy: -534.018 where: short stacking energy: -229.607 Base-Backbone interact. energy: 0.479 local terms energy: -238.127346 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -700.168715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.168715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.569889 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -201.180 Base-Backbone interact. energy: 0.453 local terms energy: -221.919941 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -639.853731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.853731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.138172 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -191.813 Base-Backbone interact. energy: -0.609 local terms energy: -203.345458 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -604.945384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837490 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -188.813 Base-Backbone interact. energy: -1.603 local terms energy: -182.556750 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -617.130683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.130683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.870937 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -180.966 Base-Backbone interact. energy: -0.065 local terms energy: -222.690835 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -595.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456865 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -178.148 Base-Backbone interact. energy: 1.051 local terms energy: -192.625177 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -581.074965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445572 (E_RNA) where: Base-Base interactions energy: -382.309 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.484 local terms energy: -199.652199 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -827.042005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.573361 (E_RNA) where: Base-Base interactions energy: -552.129 where: short stacking energy: -239.415 Base-Backbone interact. energy: -0.962 local terms energy: -275.482296 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 1.531 (S_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: 332 Temperature: 0.950000 Total energy: -814.951432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.951432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.335640 (E_RNA) where: Base-Base interactions energy: -556.442 where: short stacking energy: -235.759 Base-Backbone interact. energy: -0.028 local terms energy: -259.865856 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -788.339873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.339873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.304901 (E_RNA) where: Base-Base interactions energy: -540.990 where: short stacking energy: -223.536 Base-Backbone interact. energy: -1.682 local terms energy: -249.633115 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 3.965 (S_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: 332 Temperature: 1.050000 Total energy: -771.204676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.204676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.634833 (E_RNA) where: Base-Base interactions energy: -537.544 where: short stacking energy: -232.497 Base-Backbone interact. energy: -1.855 local terms energy: -232.234913 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -664.011145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.011145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.770968 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -197.225 Base-Backbone interact. energy: -0.722 local terms energy: -216.875608 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -652.986438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.986438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.347234 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -191.844 Base-Backbone interact. energy: -1.234 local terms energy: -207.861207 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 2.361 (S_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: 332 Temperature: 1.200000 Total energy: -633.126020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.126020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.821501 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -194.628 Base-Backbone interact. energy: -0.283 local terms energy: -213.097184 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -606.636311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.636311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764431 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -176.929 Base-Backbone interact. energy: 0.623 local terms energy: -212.393149 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -584.288931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797605 (E_RNA) where: Base-Base interactions energy: -380.121 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.174 local terms energy: -205.502518 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -581.846412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107384 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.834 local terms energy: -198.015216 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -827.928075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.928075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.534044 (E_RNA) where: Base-Base interactions energy: -569.080 where: short stacking energy: -240.139 Base-Backbone interact. energy: 0.875 local terms energy: -261.329162 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -81.306 Dist. restrs. and SS energy: 1.606 (S_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: 333 Temperature: 0.950000 Total energy: -816.481315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.481315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.662986 (E_RNA) where: Base-Base interactions energy: -561.347 where: short stacking energy: -246.259 Base-Backbone interact. energy: -1.607 local terms energy: -253.709033 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -778.658124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.658124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.201746 (E_RNA) where: Base-Base interactions energy: -524.791 where: short stacking energy: -220.379 Base-Backbone interact. energy: -1.249 local terms energy: -253.161816 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -766.290877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.290877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.718120 (E_RNA) where: Base-Base interactions energy: -535.361 where: short stacking energy: -226.806 Base-Backbone interact. energy: -0.995 local terms energy: -230.361690 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -668.261511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.261511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.000970 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -184.789 Base-Backbone interact. energy: -1.363 local terms energy: -215.776136 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -640.258314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.258314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014845 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -181.487 Base-Backbone interact. energy: 0.563 local terms energy: -213.524933 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -649.812182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.812182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.807672 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -186.309 Base-Backbone interact. energy: -1.730 local terms energy: -224.927581 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -593.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479594 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -169.722 Base-Backbone interact. energy: 0.613 local terms energy: -193.736117 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. 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: -605.653304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314250 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -192.306 Base-Backbone interact. energy: -0.389 local terms energy: -199.657996 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -597.398341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139349 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -172.515 Base-Backbone interact. energy: 2.982 local terms energy: -191.691989 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -823.325587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.325587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.061092 (E_RNA) where: Base-Base interactions energy: -567.808 where: short stacking energy: -257.388 Base-Backbone interact. energy: -1.042 local terms energy: -255.211582 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -793.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.693106 (E_RNA) where: Base-Base interactions energy: -541.958 where: short stacking energy: -229.185 Base-Backbone interact. energy: -0.634 local terms energy: -252.101735 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -785.994231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.994231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.323255 (E_RNA) where: Base-Base interactions energy: -541.260 where: short stacking energy: -230.168 Base-Backbone interact. energy: -0.685 local terms energy: -246.378226 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 2.329 (S_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: 334 Temperature: 1.050000 Total energy: -752.899909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.899909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.813261 (E_RNA) where: Base-Base interactions energy: -522.105 where: short stacking energy: -220.111 Base-Backbone interact. energy: -0.947 local terms energy: -230.761497 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -652.059653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.059653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.937585 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -193.502 Base-Backbone interact. energy: 0.267 local terms energy: -219.829676 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -680.392875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.392875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.435093 (E_RNA) where: Base-Base interactions energy: -477.617 where: short stacking energy: -200.359 Base-Backbone interact. energy: 0.219 local terms energy: -204.037782 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -627.223176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.355025 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -168.013 Base-Backbone interact. energy: -1.123 local terms energy: -224.683313 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 3.132 (S_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: 334 Temperature: 1.250000 Total energy: -628.066517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.066517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.770113 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.532 local terms energy: -210.972547 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -597.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785779 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -172.273 Base-Backbone interact. energy: -1.111 local terms energy: -186.104947 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. 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: -575.177101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318946 (E_RNA) where: Base-Base interactions energy: -369.258 where: short stacking energy: -160.381 Base-Backbone interact. energy: -1.591 local terms energy: -205.469243 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -816.836793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.836793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.209350 (E_RNA) where: Base-Base interactions energy: -559.426 where: short stacking energy: -232.697 Base-Backbone interact. energy: -0.577 local terms energy: -258.206183 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -807.839079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.839079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.173878 (E_RNA) where: Base-Base interactions energy: -555.469 where: short stacking energy: -233.428 Base-Backbone interact. energy: -0.761 local terms energy: -252.943415 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -786.252742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.252742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.940591 (E_RNA) where: Base-Base interactions energy: -527.301 where: short stacking energy: -221.216 Base-Backbone interact. energy: -0.850 local terms energy: -259.789028 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -752.942492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.942492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.646498 (E_RNA) where: Base-Base interactions energy: -519.940 where: short stacking energy: -214.502 Base-Backbone interact. energy: -1.920 local terms energy: -231.786150 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -71.361 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -681.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.608950 (E_RNA) where: Base-Base interactions energy: -460.776 where: short stacking energy: -197.729 Base-Backbone interact. energy: -0.422 local terms energy: -223.410749 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -645.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.026286 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -190.021 Base-Backbone interact. energy: 0.008 local terms energy: -193.972716 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -608.677615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644209 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -177.214 Base-Backbone interact. energy: 0.351 local terms energy: -198.491855 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -624.384670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.418173 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -163.517 Base-Backbone interact. energy: -1.664 local terms energy: -212.450511 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -585.746929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375452 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.821 local terms energy: -186.630357 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -589.429293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315958 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -170.834 Base-Backbone interact. energy: 2.329 local terms energy: -192.304923 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -817.968818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.968818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.955690 (E_RNA) where: Base-Base interactions energy: -564.445 where: short stacking energy: -232.794 Base-Backbone interact. energy: -0.727 local terms energy: -253.783821 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -810.914036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.914036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.961497 (E_RNA) where: Base-Base interactions energy: -553.200 where: short stacking energy: -240.750 Base-Backbone interact. energy: -1.012 local terms energy: -258.749536 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -776.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.727653 (E_RNA) where: Base-Base interactions energy: -542.018 where: short stacking energy: -223.355 Base-Backbone interact. energy: -1.006 local terms energy: -235.704019 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -764.829906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.829906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.199384 (E_RNA) where: Base-Base interactions energy: -525.020 where: short stacking energy: -212.392 Base-Backbone interact. energy: -1.477 local terms energy: -239.702382 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -677.593419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.593419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.031241 (E_RNA) where: Base-Base interactions energy: -466.560 where: short stacking energy: -205.336 Base-Backbone interact. energy: -2.024 local terms energy: -209.447362 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -666.034083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.034083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.220726 (E_RNA) where: Base-Base interactions energy: -441.922 where: short stacking energy: -191.167 Base-Backbone interact. energy: 0.512 local terms energy: -228.810731 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -632.824709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.824709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036811 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -173.593 Base-Backbone interact. energy: 0.600 local terms energy: -226.044238 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 2.212 (S_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: 336 Temperature: 1.250000 Total energy: -596.554142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.814882 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -190.332 Base-Backbone interact. energy: -1.220 local terms energy: -188.151646 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. 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: -606.709789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149152 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.947 local terms energy: -189.444338 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -582.719935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405997 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.261 local terms energy: -185.096576 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -816.614173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.614173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.819591 (E_RNA) where: Base-Base interactions energy: -557.996 where: short stacking energy: -227.976 Base-Backbone interact. energy: -0.767 local terms energy: -260.056648 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -817.881899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.881899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.776218 (E_RNA) where: Base-Base interactions energy: -558.840 where: short stacking energy: -242.965 Base-Backbone interact. energy: -1.009 local terms energy: -258.927594 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -776.189706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.189706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.378440 (E_RNA) where: Base-Base interactions energy: -534.858 where: short stacking energy: -220.168 Base-Backbone interact. energy: -1.178 local terms energy: -241.343215 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -778.972798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.972798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.579435 (E_RNA) where: Base-Base interactions energy: -545.164 where: short stacking energy: -219.111 Base-Backbone interact. energy: -0.809 local terms energy: -233.607223 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -677.585749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.585749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.548900 (E_RNA) where: Base-Base interactions energy: -467.859 where: short stacking energy: -205.801 Base-Backbone interact. energy: 3.868 local terms energy: -214.557370 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -684.585341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.610575 (E_RNA) where: Base-Base interactions energy: -459.468 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.505 local terms energy: -225.637530 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -630.979088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.979088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.782903 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.045 local terms energy: -206.141095 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -611.343089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.073991 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -167.786 Base-Backbone interact. energy: 4.577 local terms energy: -201.651841 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -585.743472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644357 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.219 local terms energy: -207.832863 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -567.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609863 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -158.636 Base-Backbone interact. energy: 1.045 local terms energy: -174.741757 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -825.945145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.945145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.296485 (E_RNA) where: Base-Base interactions energy: -563.970 where: short stacking energy: -244.626 Base-Backbone interact. energy: 0.241 local terms energy: -263.567532 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -810.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.527785 (E_RNA) where: Base-Base interactions energy: -557.065 where: short stacking energy: -235.918 Base-Backbone interact. energy: 0.174 local terms energy: -254.637115 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -776.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.927808 (E_RNA) where: Base-Base interactions energy: -535.126 where: short stacking energy: -220.161 Base-Backbone interact. energy: -0.982 local terms energy: -241.819816 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -765.628512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.628512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.970180 (E_RNA) where: Base-Base interactions energy: -526.770 where: short stacking energy: -233.810 Base-Backbone interact. energy: -0.587 local terms energy: -238.613020 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -692.139648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.139648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.318764 (E_RNA) where: Base-Base interactions energy: -476.686 where: short stacking energy: -197.300 Base-Backbone interact. energy: -0.039 local terms energy: -216.593616 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -665.558035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.558035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.694364 (E_RNA) where: Base-Base interactions energy: -455.462 where: short stacking energy: -195.598 Base-Backbone interact. energy: -0.551 local terms energy: -210.682176 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -636.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792947 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -189.008 Base-Backbone interact. energy: -0.352 local terms energy: -200.912758 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -615.197037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.197037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.537727 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -165.502 Base-Backbone interact. energy: 0.318 local terms energy: -183.870263 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -598.263988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756679 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -162.008 Base-Backbone interact. energy: -1.612 local terms energy: -203.505897 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -582.236179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842539 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -175.713 Base-Backbone interact. energy: 0.835 local terms energy: -193.664647 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 3.606 (S_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: 339 Temperature: 0.900000 Total energy: -823.746569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.067766 (E_RNA) where: Base-Base interactions energy: -564.749 where: short stacking energy: -236.570 Base-Backbone interact. energy: -1.838 local terms energy: -258.480886 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -795.560052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.560052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.284130 (E_RNA) where: Base-Base interactions energy: -542.345 where: short stacking energy: -230.405 Base-Backbone interact. energy: -0.739 local terms energy: -254.199698 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -768.097351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.097351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.771907 (E_RNA) where: Base-Base interactions energy: -519.105 where: short stacking energy: -223.828 Base-Backbone interact. energy: -0.439 local terms energy: -250.227019 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 1.675 (S_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: 339 Temperature: 1.050000 Total energy: -784.878388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.416214 (E_RNA) where: Base-Base interactions energy: -537.088 where: short stacking energy: -232.464 Base-Backbone interact. energy: -0.097 local terms energy: -248.230944 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -706.538594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.538594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.202051 (E_RNA) where: Base-Base interactions energy: -512.578 where: short stacking energy: -200.114 Base-Backbone interact. energy: 0.181 local terms energy: -194.805207 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -660.243956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.243956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.688928 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -204.777 Base-Backbone interact. energy: -0.752 local terms energy: -221.736352 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -620.885691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.885691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.707030 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -166.219 Base-Backbone interact. energy: -1.362 local terms energy: -209.403389 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -611.664182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.619171 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.912 local terms energy: -199.140066 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -577.567976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992851 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.030 local terms energy: -176.236000 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -594.299472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393834 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -169.634 Base-Backbone interact. energy: 0.954 local terms energy: -196.060867 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 1.094 (S_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: 340 Temperature: 0.900000 Total energy: -837.487921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.487921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.738889 (E_RNA) where: Base-Base interactions energy: -584.064 where: short stacking energy: -244.160 Base-Backbone interact. energy: -0.192 local terms energy: -253.483608 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -790.724221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.724221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.184912 (E_RNA) where: Base-Base interactions energy: -547.892 where: short stacking energy: -226.045 Base-Backbone interact. energy: -1.115 local terms energy: -243.177869 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -793.563826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.563826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.589065 (E_RNA) where: Base-Base interactions energy: -533.951 where: short stacking energy: -245.197 Base-Backbone interact. energy: -0.371 local terms energy: -262.267190 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -762.188881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.188881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.690381 (E_RNA) where: Base-Base interactions energy: -518.063 where: short stacking energy: -220.104 Base-Backbone interact. energy: -1.383 local terms energy: -244.244128 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -69.445 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -729.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.884570 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -192.567 Base-Backbone interact. energy: 0.630 local terms energy: -230.032483 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -649.197675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.197675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.506311 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -192.716 Base-Backbone interact. energy: 3.701 local terms energy: -222.327368 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -609.545923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927416 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.532 local terms energy: -205.974764 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -605.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681643 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.831 local terms energy: -197.215360 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -589.033709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694207 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.356 local terms energy: -188.090640 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -551.988209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.988209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862260 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -139.006 Base-Backbone interact. energy: 1.311 local terms energy: -177.635803 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -822.648828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.648828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.614573 (E_RNA) where: Base-Base interactions energy: -561.223 where: short stacking energy: -223.456 Base-Backbone interact. energy: -0.516 local terms energy: -261.875517 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -789.322345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.322345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.604302 (E_RNA) where: Base-Base interactions energy: -550.324 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.554 local terms energy: -240.726661 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -800.090724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.090724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.361328 (E_RNA) where: Base-Base interactions energy: -551.744 where: short stacking energy: -223.338 Base-Backbone interact. energy: -0.953 local terms energy: -248.664836 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -764.196681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.196681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.496420 (E_RNA) where: Base-Base interactions energy: -514.422 where: short stacking energy: -214.310 Base-Backbone interact. energy: -1.573 local terms energy: -250.501838 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 2.300 (S_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: 341 Temperature: 1.100000 Total energy: -674.607291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.607291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.986270 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -200.598 Base-Backbone interact. energy: 0.084 local terms energy: -239.319866 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -647.089562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.089562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.304290 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.140 local terms energy: -228.214386 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -631.486577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.486577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.199110 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -178.123 Base-Backbone interact. energy: -1.101 local terms energy: -218.224749 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -620.500156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.500156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.674068 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -178.908 Base-Backbone interact. energy: -0.694 local terms energy: -214.411352 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -599.232336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.465544 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -174.386 Base-Backbone interact. energy: -1.190 local terms energy: -189.031741 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -531.723597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.723597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964692 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.333 local terms energy: -176.968101 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -810.954252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.954252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.259704 (E_RNA) where: Base-Base interactions energy: -554.961 where: short stacking energy: -231.549 Base-Backbone interact. energy: -0.690 local terms energy: -257.608238 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -78.102 Dist. restrs. and SS energy: 2.305 (S_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: 342 Temperature: 0.950000 Total energy: -790.206167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.206167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.680098 (E_RNA) where: Base-Base interactions energy: -537.598 where: short stacking energy: -235.759 Base-Backbone interact. energy: -1.473 local terms energy: -252.608805 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -803.342580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.342580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.986271 (E_RNA) where: Base-Base interactions energy: -553.914 where: short stacking energy: -231.616 Base-Backbone interact. energy: -0.483 local terms energy: -249.589394 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -702.020976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.020976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.261030 (E_RNA) where: Base-Base interactions energy: -471.694 where: short stacking energy: -205.772 Base-Backbone interact. energy: -1.446 local terms energy: -230.121263 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -660.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.183292 (E_RNA) where: Base-Base interactions energy: -452.357 where: short stacking energy: -192.528 Base-Backbone interact. energy: -1.527 local terms energy: -207.298786 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -642.008317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.008317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.992439 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -185.525 Base-Backbone interact. energy: 1.266 local terms energy: -217.304297 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -630.311916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.311916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.829334 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -184.354 Base-Backbone interact. energy: -2.259 local terms energy: -217.021070 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 1.517 (S_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: 342 Temperature: 1.250000 Total energy: -611.239481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.239481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533707 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.598 local terms energy: -192.763469 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -594.774438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364173 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.260 local terms energy: -191.250218 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -547.570819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807391 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -136.932 Base-Backbone interact. energy: -1.179 local terms energy: -177.966895 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -819.387497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.387497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.668558 (E_RNA) where: Base-Base interactions energy: -572.960 where: short stacking energy: -245.349 Base-Backbone interact. energy: -0.856 local terms energy: -246.853428 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -786.411765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.411765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.415388 (E_RNA) where: Base-Base interactions energy: -539.968 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.231 local terms energy: -248.216690 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -796.645433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.645433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.752136 (E_RNA) where: Base-Base interactions energy: -551.670 where: short stacking energy: -224.379 Base-Backbone interact. energy: -0.416 local terms energy: -246.665904 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -693.622157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.622157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.218098 (E_RNA) where: Base-Base interactions energy: -472.838 where: short stacking energy: -195.600 Base-Backbone interact. energy: 0.445 local terms energy: -222.825425 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -672.879866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.865402 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -199.758 Base-Backbone interact. energy: -1.278 local terms energy: -229.828197 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -650.863162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.863162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.680816 (E_RNA) where: Base-Base interactions energy: -449.539 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.354 local terms energy: -202.787552 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -625.954002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.954002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.717537 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.282 local terms energy: -214.152753 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -621.234324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.234324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.184892 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -173.366 Base-Backbone interact. energy: -1.111 local terms energy: -192.176906 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 2.951 (S_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: 343 Temperature: 1.300000 Total energy: -600.527463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447990 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -173.292 Base-Backbone interact. energy: -1.950 local terms energy: -199.651782 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -549.601045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.601045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508639 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.092 local terms energy: -171.671437 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -805.745095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.745095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.056029 (E_RNA) where: Base-Base interactions energy: -557.704 where: short stacking energy: -238.534 Base-Backbone interact. energy: -0.696 local terms energy: -249.655714 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -791.757591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.757591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.586117 (E_RNA) where: Base-Base interactions energy: -548.723 where: short stacking energy: -231.569 Base-Backbone interact. energy: -0.201 local terms energy: -244.662628 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -787.220474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.220474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.113465 (E_RNA) where: Base-Base interactions energy: -542.281 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.927 local terms energy: -245.904783 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -687.148029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.148029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.444283 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -207.930 Base-Backbone interact. energy: 0.859 local terms energy: -241.960661 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -697.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.929826 (E_RNA) where: Base-Base interactions energy: -484.838 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.379 local terms energy: -212.712985 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -647.983384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.983384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.984520 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -189.719 Base-Backbone interact. energy: -1.940 local terms energy: -219.184255 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -645.186917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.186917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.213578 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -190.548 Base-Backbone interact. energy: 1.040 local terms energy: -224.823744 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -602.596017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598276 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -172.173 Base-Backbone interact. energy: -2.748 local terms energy: -199.321048 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. 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: -577.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163796 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.977 local terms energy: -183.006415 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -565.169647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262133 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -169.556 Base-Backbone interact. energy: -1.063 local terms energy: -179.562705 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -810.212465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.212465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.410665 (E_RNA) where: Base-Base interactions energy: -563.008 where: short stacking energy: -227.710 Base-Backbone interact. energy: -0.205 local terms energy: -248.198289 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 1.198 (S_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: 345 Temperature: 0.950000 Total energy: -797.612149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.612149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.233985 (E_RNA) where: Base-Base interactions energy: -538.599 where: short stacking energy: -232.085 Base-Backbone interact. energy: -0.271 local terms energy: -260.363886 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -80.264 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -799.001137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.001137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.906402 (E_RNA) where: Base-Base interactions energy: -550.063 where: short stacking energy: -229.225 Base-Backbone interact. energy: -0.566 local terms energy: -249.277428 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -79.124 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -722.337168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.337168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.723985 (E_RNA) where: Base-Base interactions energy: -482.252 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.210 local terms energy: -242.262015 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 2.387 (S_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: 345 Temperature: 1.100000 Total energy: -682.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.226452 (E_RNA) where: Base-Base interactions energy: -457.271 where: short stacking energy: -198.768 Base-Backbone interact. energy: -0.708 local terms energy: -226.247272 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -660.313611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.313611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.285026 (E_RNA) where: Base-Base interactions energy: -452.651 where: short stacking energy: -201.996 Base-Backbone interact. energy: -0.216 local terms energy: -208.418182 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -637.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.826162 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -193.617 Base-Backbone interact. energy: -0.818 local terms energy: -215.286828 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -578.510808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702477 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.689 local terms energy: -188.176550 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -609.894218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.894218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.290203 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -171.048 Base-Backbone interact. energy: 1.216 local terms energy: -187.077952 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -576.538213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182868 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.998 local terms energy: -197.003538 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -821.031203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.031203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.673003 (E_RNA) where: Base-Base interactions energy: -569.946 where: short stacking energy: -233.710 Base-Backbone interact. energy: -1.967 local terms energy: -250.760081 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -798.981473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.981473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.458665 (E_RNA) where: Base-Base interactions energy: -550.788 where: short stacking energy: -233.251 Base-Backbone interact. energy: -0.155 local terms energy: -248.516365 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -797.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.427508 (E_RNA) where: Base-Base interactions energy: -562.645 where: short stacking energy: -238.884 Base-Backbone interact. energy: 0.142 local terms energy: -235.924688 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -720.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.440315 (E_RNA) where: Base-Base interactions energy: -492.123 where: short stacking energy: -222.396 Base-Backbone interact. energy: 1.216 local terms energy: -230.533295 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -661.571224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.571224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.746825 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -196.703 Base-Backbone interact. energy: 0.147 local terms energy: -228.521482 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -637.386713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.386713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.942626 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -192.602 Base-Backbone interact. energy: 0.820 local terms energy: -204.016777 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -586.705721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344411 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.674 local terms energy: -216.545377 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -621.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.085739 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -175.443 Base-Backbone interact. energy: 0.277 local terms energy: -207.664130 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -600.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631585 (E_RNA) where: Base-Base interactions energy: -399.227 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.781 local terms energy: -202.623301 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -568.592100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420344 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -164.429 Base-Backbone interact. energy: -1.566 local terms energy: -180.878084 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -821.056670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.056670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.475757 (E_RNA) where: Base-Base interactions energy: -564.422 where: short stacking energy: -224.654 Base-Backbone interact. energy: 0.799 local terms energy: -257.852889 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -806.792802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.792802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.723201 (E_RNA) where: Base-Base interactions energy: -559.501 where: short stacking energy: -231.171 Base-Backbone interact. energy: -0.357 local terms energy: -247.865217 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -806.338578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.338578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.604836 (E_RNA) where: Base-Base interactions energy: -557.488 where: short stacking energy: -223.548 Base-Backbone interact. energy: -0.411 local terms energy: -249.705356 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -723.340732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.340732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.526009 (E_RNA) where: Base-Base interactions energy: -477.721 where: short stacking energy: -211.696 Base-Backbone interact. energy: -0.100 local terms energy: -246.704529 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -676.895675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.434089 (E_RNA) where: Base-Base interactions energy: -447.777 where: short stacking energy: -206.852 Base-Backbone interact. energy: -1.369 local terms energy: -228.287752 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -629.787408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.787408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.061969 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -193.174 Base-Backbone interact. energy: -0.116 local terms energy: -199.218124 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -631.155795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.155795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.779968 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -174.675 Base-Backbone interact. energy: 1.321 local terms energy: -215.190089 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -599.591390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760378 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -190.464 Base-Backbone interact. energy: -0.158 local terms energy: -198.416711 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -572.229905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008202 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.354 local terms energy: -207.948837 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -584.371816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212306 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.760 local terms energy: -192.882357 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -829.393440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.393440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.970386 (E_RNA) where: Base-Base interactions energy: -565.542 where: short stacking energy: -251.278 Base-Backbone interact. energy: 0.740 local terms energy: -265.168132 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -804.303752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.303752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.873197 (E_RNA) where: Base-Base interactions energy: -559.592 where: short stacking energy: -240.316 Base-Backbone interact. energy: -0.267 local terms energy: -245.014569 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -785.412441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.412441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.154843 (E_RNA) where: Base-Base interactions energy: -534.862 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.210 local terms energy: -251.083362 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -706.700156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.700156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.527032 (E_RNA) where: Base-Base interactions energy: -480.657 where: short stacking energy: -216.074 Base-Backbone interact. energy: -1.285 local terms energy: -225.585428 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -659.257704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.257704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.072730 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.621 local terms energy: -222.761544 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 1.815 (S_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: 348 Temperature: 1.150000 Total energy: -646.730230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.730230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771832 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -199.939 Base-Backbone interact. energy: 1.858 local terms energy: -217.344224 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -630.515733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.515733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.021552 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.770 local terms energy: -229.769389 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -613.423303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.042688 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -179.116 Base-Backbone interact. energy: -0.494 local terms energy: -194.047891 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -595.471715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817943 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -193.326 Base-Backbone interact. energy: -0.186 local terms energy: -190.464919 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 2.346 (S_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: 348 Temperature: 1.350000 Total energy: -592.646538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249760 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.510 local terms energy: -179.217427 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -825.600784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.600784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.261032 (E_RNA) where: Base-Base interactions energy: -565.353 where: short stacking energy: -253.386 Base-Backbone interact. energy: 0.207 local terms energy: -262.115003 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. 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: -800.093607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.093607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.960271 (E_RNA) where: Base-Base interactions energy: -551.980 where: short stacking energy: -229.570 Base-Backbone interact. energy: 0.106 local terms energy: -249.085987 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -775.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.918299 (E_RNA) where: Base-Base interactions energy: -537.530 where: short stacking energy: -218.138 Base-Backbone interact. energy: 0.399 local terms energy: -239.786586 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -716.854139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.854139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.869001 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -205.484 Base-Backbone interact. energy: 0.422 local terms energy: -252.997018 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -70.533 Dist. restrs. and SS energy: 2.015 (S_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: 349 Temperature: 1.100000 Total energy: -659.675775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.675775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.976218 (E_RNA) where: Base-Base interactions energy: -450.764 where: short stacking energy: -202.985 Base-Backbone interact. energy: -0.345 local terms energy: -209.866544 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -648.796773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.796773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.293694 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.339 local terms energy: -218.405287 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -613.609486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180176 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -184.987 Base-Backbone interact. energy: -0.856 local terms energy: -204.463017 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -598.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338968 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.982 local terms energy: -186.717860 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -608.954687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.954687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324244 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.883 local terms energy: -198.435593 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 1.370 (S_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: 349 Temperature: 1.350000 Total energy: -576.855148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.855148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814597 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.621 local terms energy: -181.851360 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -808.760098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.760098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.792128 (E_RNA) where: Base-Base interactions energy: -548.835 where: short stacking energy: -232.403 Base-Backbone interact. energy: -0.402 local terms energy: -261.555589 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -819.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.388223 (E_RNA) where: Base-Base interactions energy: -561.545 where: short stacking energy: -236.006 Base-Backbone interact. energy: -0.256 local terms energy: -259.587511 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -808.918284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.918284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.051221 (E_RNA) where: Base-Base interactions energy: -561.787 where: short stacking energy: -237.644 Base-Backbone interact. energy: -0.960 local terms energy: -247.304549 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -717.089031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.089031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.817805 (E_RNA) where: Base-Base interactions energy: -494.467 where: short stacking energy: -224.182 Base-Backbone interact. energy: 1.394 local terms energy: -224.745217 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -645.500414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.500414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.080734 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -202.608 Base-Backbone interact. energy: -0.596 local terms energy: -203.131598 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -619.716528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.716528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.895037 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -168.781 Base-Backbone interact. energy: 0.589 local terms energy: -200.637906 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 1.179 (S_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: 350 Temperature: 1.200000 Total energy: -623.989844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.989844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.383871 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -189.817 Base-Backbone interact. energy: 2.968 local terms energy: -202.859187 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -592.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393230 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.749 local terms energy: -193.215191 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -586.133799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.133799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190252 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -166.389 Base-Backbone interact. energy: -1.266 local terms energy: -184.596442 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 2.056 (S_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: 350 Temperature: 1.350000 Total energy: -578.689782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122968 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.504 local terms energy: -199.746811 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -826.545011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.545011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.309556 (E_RNA) where: Base-Base interactions energy: -561.529 where: short stacking energy: -241.868 Base-Backbone interact. energy: -0.087 local terms energy: -265.694107 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -795.355572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.355572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.722221 (E_RNA) where: Base-Base interactions energy: -550.775 where: short stacking energy: -238.420 Base-Backbone interact. energy: -0.577 local terms energy: -246.370838 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -782.716894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.716894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.009106 (E_RNA) where: Base-Base interactions energy: -535.795 where: short stacking energy: -228.396 Base-Backbone interact. energy: -0.009 local terms energy: -248.205037 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -720.089358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.089358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.978964 (E_RNA) where: Base-Base interactions energy: -490.100 where: short stacking energy: -217.643 Base-Backbone interact. energy: -0.238 local terms energy: -230.641286 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -659.867250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.867250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.566965 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.751 local terms energy: -218.177226 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: 1.700 (S_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: 351 Temperature: 1.150000 Total energy: -633.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.957520 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -186.252 Base-Backbone interact. energy: 0.812 local terms energy: -202.806840 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -636.542122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.542122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.542711 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -191.635 Base-Backbone interact. energy: -1.717 local terms energy: -207.976551 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 1.001 (S_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: 351 Temperature: 1.250000 Total energy: -605.041713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056712 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.564 local terms energy: -202.753699 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -587.710391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193890 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.501 local terms energy: -197.783436 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 1.483 (S_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: 351 Temperature: 1.350000 Total energy: -577.533548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159882 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.312 local terms energy: -206.805155 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 1.626 (S_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: 352 Temperature: 0.900000 Total energy: -816.758653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.758653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.766585 (E_RNA) where: Base-Base interactions energy: -556.216 where: short stacking energy: -243.962 Base-Backbone interact. energy: -0.386 local terms energy: -261.165162 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -791.670144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.670144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.285093 (E_RNA) where: Base-Base interactions energy: -552.837 where: short stacking energy: -237.437 Base-Backbone interact. energy: 0.254 local terms energy: -241.702661 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 2.615 (S_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: 352 Temperature: 1.000000 Total energy: -795.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.509524 (E_RNA) where: Base-Base interactions energy: -556.832 where: short stacking energy: -231.148 Base-Backbone interact. energy: -0.357 local terms energy: -240.320758 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 1.841 (S_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: 352 Temperature: 1.050000 Total energy: -689.395454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.395454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.932049 (E_RNA) where: Base-Base interactions energy: -454.813 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.427 local terms energy: -234.691830 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -668.055059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.055059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.137520 (E_RNA) where: Base-Base interactions energy: -457.367 where: short stacking energy: -182.050 Base-Backbone interact. energy: -1.322 local terms energy: -209.448135 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -657.102544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.102544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.818968 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -188.868 Base-Backbone interact. energy: -1.474 local terms energy: -225.750098 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 1.716 (S_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: -644.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.524580 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -182.742 Base-Backbone interact. energy: 0.070 local terms energy: -204.531863 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -614.328401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.328401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034676 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -176.216 Base-Backbone interact. energy: 0.740 local terms energy: -209.302858 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -613.310227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.041000 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -171.372 Base-Backbone interact. energy: 2.183 local terms energy: -217.883053 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -578.729910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722382 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -179.199 Base-Backbone interact. energy: 1.601 local terms energy: -186.521639 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -817.996283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.996283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.926833 (E_RNA) where: Base-Base interactions energy: -552.259 where: short stacking energy: -243.237 Base-Backbone interact. energy: -0.888 local terms energy: -265.779269 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. 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: -813.594817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.594817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.199232 (E_RNA) where: Base-Base interactions energy: -568.763 where: short stacking energy: -241.031 Base-Backbone interact. energy: -0.738 local terms energy: -246.697358 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -779.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.864370 (E_RNA) where: Base-Base interactions energy: -527.881 where: short stacking energy: -233.071 Base-Backbone interact. energy: 0.396 local terms energy: -253.379541 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -656.318375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.318375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.406400 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -195.681 Base-Backbone interact. energy: 0.188 local terms energy: -217.277677 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -708.959155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.959155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.556402 (E_RNA) where: Base-Base interactions energy: -462.172 where: short stacking energy: -211.645 Base-Backbone interact. energy: 1.360 local terms energy: -249.744708 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -650.914136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.914136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.673795 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -199.674 Base-Backbone interact. energy: 0.596 local terms energy: -215.541160 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -663.043462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.043462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.612713 (E_RNA) where: Base-Base interactions energy: -460.991 where: short stacking energy: -190.396 Base-Backbone interact. energy: -1.091 local terms energy: -201.530777 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -606.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321707 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -166.274 Base-Backbone interact. energy: -1.928 local terms energy: -200.518260 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -585.626105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502384 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.518 local terms energy: -200.450473 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -586.098906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347664 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.873 local terms energy: -202.967638 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -818.739920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.739920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.003759 (E_RNA) where: Base-Base interactions energy: -569.183 where: short stacking energy: -243.743 Base-Backbone interact. energy: -0.428 local terms energy: -251.393183 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 2.264 (S_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: 354 Temperature: 0.950000 Total energy: -804.192905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.192905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.349180 (E_RNA) where: Base-Base interactions energy: -551.023 where: short stacking energy: -236.930 Base-Backbone interact. energy: -0.562 local terms energy: -253.764143 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -772.232113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.232113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.760980 (E_RNA) where: Base-Base interactions energy: -520.420 where: short stacking energy: -231.355 Base-Backbone interact. energy: -0.265 local terms energy: -252.076279 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -686.886699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.886699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.298037 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -203.138 Base-Backbone interact. energy: -0.502 local terms energy: -236.207900 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -703.180066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.180066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.731361 (E_RNA) where: Base-Base interactions energy: -467.765 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.343 local terms energy: -236.623235 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -656.152467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.152467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.410114 (E_RNA) where: Base-Base interactions energy: -451.826 where: short stacking energy: -191.268 Base-Backbone interact. energy: -1.439 local terms energy: -205.145313 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 2.258 (S_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: 354 Temperature: 1.200000 Total energy: -630.365669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.966042 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -176.428 Base-Backbone interact. energy: -0.127 local terms energy: -211.041573 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 1.600 (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: 354 Temperature: 1.250000 Total energy: -643.578134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.578134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.941803 (E_RNA) where: Base-Base interactions energy: -450.847 where: short stacking energy: -196.852 Base-Backbone interact. energy: -0.067 local terms energy: -194.028164 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -594.113871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251274 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -151.867 Base-Backbone interact. energy: -2.146 local terms energy: -187.445024 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. 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: -575.854420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630665 (E_RNA) where: Base-Base interactions energy: -385.361 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.924 local terms energy: -190.345687 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -834.385003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.385003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.750954 (E_RNA) where: Base-Base interactions energy: -559.959 where: short stacking energy: -242.261 Base-Backbone interact. energy: -1.707 local terms energy: -274.084687 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -796.438844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.438844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.332103 (E_RNA) where: Base-Base interactions energy: -547.821 where: short stacking energy: -235.921 Base-Backbone interact. energy: -0.987 local terms energy: -248.524852 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -771.259434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.259434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.889017 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -215.839 Base-Backbone interact. energy: -0.069 local terms energy: -248.209244 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -684.396207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.259306 (E_RNA) where: Base-Base interactions energy: -458.667 where: short stacking energy: -195.299 Base-Backbone interact. energy: -1.407 local terms energy: -225.184564 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -661.313552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.947533 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.523 local terms energy: -224.189884 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -643.477532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.477532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.876051 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.948 local terms energy: -198.006436 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -626.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.392580 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -172.819 Base-Backbone interact. energy: -1.473 local terms energy: -212.730164 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -613.352081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.352081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830369 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.414 local terms energy: -197.297858 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -578.754693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931218 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -167.064 Base-Backbone interact. energy: 0.698 local terms energy: -189.089049 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -578.407130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953734 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -171.472 Base-Backbone interact. energy: 0.993 local terms energy: -185.274273 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. 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: -818.537347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.537347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.035275 (E_RNA) where: Base-Base interactions energy: -555.055 where: short stacking energy: -234.911 Base-Backbone interact. energy: -0.679 local terms energy: -264.301306 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -790.216390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.216390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.147510 (E_RNA) where: Base-Base interactions energy: -546.496 where: short stacking energy: -230.608 Base-Backbone interact. energy: -1.120 local terms energy: -243.530825 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 0.931 (S_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: 356 Temperature: 1.000000 Total energy: -700.914180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.914180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.092547 (E_RNA) where: Base-Base interactions energy: -465.446 where: short stacking energy: -193.813 Base-Backbone interact. energy: -0.828 local terms energy: -234.818784 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -754.731774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.731774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.753351 (E_RNA) where: Base-Base interactions energy: -510.031 where: short stacking energy: -237.927 Base-Backbone interact. energy: -0.812 local terms energy: -244.910171 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: 1.022 (S_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: 356 Temperature: 1.100000 Total energy: -648.220121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.220121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.986321 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.441 local terms energy: -220.647201 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: 1.766 (S_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: 356 Temperature: 1.150000 Total energy: -658.987727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.987727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.565989 (E_RNA) where: Base-Base interactions energy: -456.484 where: short stacking energy: -211.679 Base-Backbone interact. energy: -0.078 local terms energy: -205.004253 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 2.578 (S_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: 356 Temperature: 1.200000 Total energy: -649.684343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.684343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.949340 (E_RNA) where: Base-Base interactions energy: -440.479 where: short stacking energy: -184.637 Base-Backbone interact. energy: -0.867 local terms energy: -209.603487 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -632.325826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.325826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.246744 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.243 local terms energy: -225.929159 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -598.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.384376 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.854 local terms energy: -195.745558 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -565.000326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875539 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -164.371 Base-Backbone interact. energy: -1.324 local terms energy: -184.155664 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -821.625085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.625085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.592968 (E_RNA) where: Base-Base interactions energy: -567.686 where: short stacking energy: -248.247 Base-Backbone interact. energy: -0.843 local terms energy: -254.064157 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -803.472046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.472046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.667844 (E_RNA) where: Base-Base interactions energy: -550.458 where: short stacking energy: -243.477 Base-Backbone interact. energy: 0.144 local terms energy: -254.353655 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -705.121854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.121854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.889504 (E_RNA) where: Base-Base interactions energy: -462.892 where: short stacking energy: -201.907 Base-Backbone interact. energy: -2.048 local terms energy: -241.948954 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -754.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.988757 (E_RNA) where: Base-Base interactions energy: -511.016 where: short stacking energy: -219.261 Base-Backbone interact. energy: -0.010 local terms energy: -245.962218 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -638.339886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.339886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.932460 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -195.777 Base-Backbone interact. energy: -0.710 local terms energy: -211.159201 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 1.593 (S_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: 357 Temperature: 1.150000 Total energy: -652.450114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.450114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.534451 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -189.370 Base-Backbone interact. energy: -0.178 local terms energy: -222.691897 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -657.943642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.943642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.544923 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -188.024 Base-Backbone interact. energy: -0.725 local terms energy: -233.810982 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -620.800681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.539032 (E_RNA) where: Base-Base interactions energy: -409.203 where: short stacking energy: -180.128 Base-Backbone interact. energy: 0.612 local terms energy: -212.947975 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -595.837019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.837019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181046 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -179.130 Base-Backbone interact. energy: 0.699 local terms energy: -194.591542 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -539.157154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.157154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.967334 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.863 local terms energy: -168.101061 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -815.946900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.946900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.812747 (E_RNA) where: Base-Base interactions energy: -558.405 where: short stacking energy: -239.973 Base-Backbone interact. energy: 0.848 local terms energy: -260.255747 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -75.216 Dist. restrs. and SS energy: 1.866 (S_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: 358 Temperature: 0.950000 Total energy: -796.114799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.114799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.627545 (E_RNA) where: Base-Base interactions energy: -543.118 where: short stacking energy: -215.489 Base-Backbone interact. energy: 0.157 local terms energy: -253.666030 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -785.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.826295 (E_RNA) where: Base-Base interactions energy: -540.159 where: short stacking energy: -230.377 Base-Backbone interact. energy: -0.171 local terms energy: -246.496336 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -74.195 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -694.805990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.805990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.405437 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -200.694 Base-Backbone interact. energy: -1.159 local terms energy: -219.931384 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -663.439958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.397556 (E_RNA) where: Base-Base interactions energy: -439.157 where: short stacking energy: -196.922 Base-Backbone interact. energy: -0.218 local terms energy: -225.023130 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -644.840593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.840593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.033491 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -185.984 Base-Backbone interact. energy: -0.771 local terms energy: -225.195837 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -615.862171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.862171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053123 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -188.859 Base-Backbone interact. energy: -1.045 local terms energy: -203.806114 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -628.831120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.831120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117207 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -190.399 Base-Backbone interact. energy: -0.844 local terms energy: -206.894194 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -587.519511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992033 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.219 local terms energy: -201.351598 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -537.897976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473432 (E_RNA) where: Base-Base interactions energy: -358.850 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.940 local terms energy: -181.683279 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. 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: -824.965779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.965779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.122534 (E_RNA) where: Base-Base interactions energy: -567.434 where: short stacking energy: -241.009 Base-Backbone interact. energy: -2.098 local terms energy: -256.590115 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -797.294829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.294829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.528727 (E_RNA) where: Base-Base interactions energy: -559.126 where: short stacking energy: -225.454 Base-Backbone interact. energy: -1.502 local terms energy: -236.901222 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -766.391787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.391787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.439016 (E_RNA) where: Base-Base interactions energy: -525.916 where: short stacking energy: -217.765 Base-Backbone interact. energy: -0.783 local terms energy: -242.740141 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -691.895842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.895842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.222787 (E_RNA) where: Base-Base interactions energy: -482.283 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.726 local terms energy: -210.214045 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -666.892848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.892848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.373918 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -194.062 Base-Backbone interact. energy: -0.311 local terms energy: -220.278076 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -637.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.090747 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -175.063 Base-Backbone interact. energy: 0.489 local terms energy: -226.599876 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -618.641562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.641562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.000332 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -183.115 Base-Backbone interact. energy: 0.093 local terms energy: -199.695575 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -625.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.014663 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.515 local terms energy: -216.488902 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -587.129218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190694 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -176.960 Base-Backbone interact. energy: 0.405 local terms energy: -199.418428 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -553.052110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772024 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -145.477 Base-Backbone interact. energy: -1.871 local terms energy: -178.939227 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -815.201444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.201444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.224571 (E_RNA) where: Base-Base interactions energy: -548.940 where: short stacking energy: -243.691 Base-Backbone interact. energy: -0.956 local terms energy: -266.328647 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -81.456 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -808.568498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.568498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.855088 (E_RNA) where: Base-Base interactions energy: -552.650 where: short stacking energy: -244.244 Base-Backbone interact. energy: -0.592 local terms energy: -256.613292 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -797.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.550204 (E_RNA) where: Base-Base interactions energy: -552.648 where: short stacking energy: -231.129 Base-Backbone interact. energy: -1.273 local terms energy: -244.628941 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -697.147702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.147702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.315418 (E_RNA) where: Base-Base interactions energy: -462.905 where: short stacking energy: -202.630 Base-Backbone interact. energy: -1.580 local terms energy: -234.830026 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -679.148158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.148158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.278938 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -195.368 Base-Backbone interact. energy: -0.884 local terms energy: -238.487263 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 2.131 (S_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: 360 Temperature: 1.150000 Total energy: -642.204965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.204965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.158393 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -186.897 Base-Backbone interact. energy: -0.743 local terms energy: -213.773218 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -629.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.290839 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -180.741 Base-Backbone interact. energy: -0.522 local terms energy: -209.848948 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -616.112083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.112083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930095 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -181.261 Base-Backbone interact. energy: 0.870 local terms energy: -200.912805 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 1.818 (S_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: -605.799239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.799239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.389132 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.368 local terms energy: -195.362378 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -579.450174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903151 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.731 local terms energy: -195.322592 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -812.373262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.373262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.884118 (E_RNA) where: Base-Base interactions energy: -549.522 where: short stacking energy: -248.145 Base-Backbone interact. energy: -0.870 local terms energy: -262.491751 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -792.833202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.833202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.944408 (E_RNA) where: Base-Base interactions energy: -538.549 where: short stacking energy: -235.584 Base-Backbone interact. energy: -0.140 local terms energy: -255.255196 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -802.133255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.133255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.016945 (E_RNA) where: Base-Base interactions energy: -545.297 where: short stacking energy: -232.024 Base-Backbone interact. energy: 0.084 local terms energy: -257.804569 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -679.671714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.671714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448179 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -202.636 Base-Backbone interact. energy: -1.207 local terms energy: -226.968122 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -675.384924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.958434 (E_RNA) where: Base-Base interactions energy: -464.999 where: short stacking energy: -198.339 Base-Backbone interact. energy: 0.273 local terms energy: -213.231840 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -658.684843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.684843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.401496 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -194.873 Base-Backbone interact. energy: 3.596 local terms energy: -224.435774 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 1.717 (S_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: 361 Temperature: 1.200000 Total energy: -623.657932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.125381 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -186.487 Base-Backbone interact. energy: -0.253 local terms energy: -201.466627 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -627.358756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.358756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.154727 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.241 local terms energy: -210.989075 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -617.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.065495 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -185.528 Base-Backbone interact. energy: 0.215 local terms energy: -214.207944 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. 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: -539.720764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.803934 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -167.234 Base-Backbone interact. energy: 0.056 local terms energy: -175.165192 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -820.643383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.643383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.284080 (E_RNA) where: Base-Base interactions energy: -557.027 where: short stacking energy: -235.421 Base-Backbone interact. energy: -0.624 local terms energy: -263.632622 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -785.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.247668 (E_RNA) where: Base-Base interactions energy: -554.831 where: short stacking energy: -220.952 Base-Backbone interact. energy: -1.473 local terms energy: -230.943167 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 1.321 (S_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: 362 Temperature: 1.000000 Total energy: -782.902282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.902282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.645183 (E_RNA) where: Base-Base interactions energy: -542.535 where: short stacking energy: -241.332 Base-Backbone interact. energy: -0.053 local terms energy: -242.057520 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -669.447804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.447804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.426403 (E_RNA) where: Base-Base interactions energy: -448.444 where: short stacking energy: -187.289 Base-Backbone interact. energy: -0.668 local terms energy: -221.315320 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -684.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.699289 (E_RNA) where: Base-Base interactions energy: -465.658 where: short stacking energy: -199.085 Base-Backbone interact. energy: 0.276 local terms energy: -220.317328 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -640.688434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.688434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.535510 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -180.138 Base-Backbone interact. energy: -0.592 local terms energy: -197.689633 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -624.512839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.512839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.230820 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -176.614 Base-Backbone interact. energy: -2.108 local terms energy: -209.378485 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 1.718 (S_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: 362 Temperature: 1.250000 Total energy: -614.234125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.234125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878718 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -188.266 Base-Backbone interact. energy: 2.459 local terms energy: -193.730846 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -626.917468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.917468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625683 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -181.062 Base-Backbone interact. energy: -2.748 local terms energy: -213.487346 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -539.867900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242639 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.276 local terms energy: -170.716198 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -814.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.021267 (E_RNA) where: Base-Base interactions energy: -554.904 where: short stacking energy: -238.408 Base-Backbone interact. energy: -1.136 local terms energy: -259.980411 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -784.070981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.070981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.385689 (E_RNA) where: Base-Base interactions energy: -544.174 where: short stacking energy: -214.465 Base-Backbone interact. energy: -1.868 local terms energy: -239.343815 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -776.563665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.563665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.375251 (E_RNA) where: Base-Base interactions energy: -532.344 where: short stacking energy: -226.611 Base-Backbone interact. energy: -0.915 local terms energy: -244.115593 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -72.852 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -674.430921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.430921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.892744 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -205.282 Base-Backbone interact. energy: 0.456 local terms energy: -231.146540 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -674.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.211522 (E_RNA) where: Base-Base interactions energy: -457.050 where: short stacking energy: -193.446 Base-Backbone interact. energy: -1.173 local terms energy: -216.988425 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.997 (S_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: 363 Temperature: 1.150000 Total energy: -617.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.463356 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -178.692 Base-Backbone interact. energy: -0.730 local terms energy: -192.164755 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 2.188 (S_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: 363 Temperature: 1.200000 Total energy: -639.658719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.658719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.685410 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -181.694 Base-Backbone interact. energy: -0.257 local terms energy: -205.359283 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -630.906229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.855021 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.665 local terms energy: -215.939535 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 1.949 (S_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: 363 Temperature: 1.300000 Total energy: -619.231107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.231107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.530613 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -170.940 Base-Backbone interact. energy: -1.537 local terms energy: -206.423324 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -593.503768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909073 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -166.115 Base-Backbone interact. energy: 0.545 local terms energy: -199.364383 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -804.653469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.653469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.122087 (E_RNA) where: Base-Base interactions energy: -558.467 where: short stacking energy: -227.853 Base-Backbone interact. energy: -0.605 local terms energy: -246.049833 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -802.329443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.329443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.917834 (E_RNA) where: Base-Base interactions energy: -558.941 where: short stacking energy: -233.786 Base-Backbone interact. energy: -0.465 local terms energy: -244.511371 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 1.588 (S_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: 364 Temperature: 1.000000 Total energy: -779.767937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.767937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.301726 (E_RNA) where: Base-Base interactions energy: -534.929 where: short stacking energy: -221.253 Base-Backbone interact. energy: -0.051 local terms energy: -245.322050 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -695.263805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.263805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.910025 (E_RNA) where: Base-Base interactions energy: -465.719 where: short stacking energy: -204.639 Base-Backbone interact. energy: -0.257 local terms energy: -229.934271 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -682.130422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.130422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.933714 (E_RNA) where: Base-Base interactions energy: -456.125 where: short stacking energy: -194.720 Base-Backbone interact. energy: -0.208 local terms energy: -227.600776 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 1.803 (S_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: 364 Temperature: 1.150000 Total energy: -648.542057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.353148 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -194.577 Base-Backbone interact. energy: 0.794 local terms energy: -214.726408 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -655.148689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.148689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.861788 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -183.539 Base-Backbone interact. energy: 1.242 local terms energy: -208.850255 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -610.182026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.589314 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -180.069 Base-Backbone interact. energy: -0.205 local terms energy: -195.352509 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -601.856378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705795 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -167.552 Base-Backbone interact. energy: -1.193 local terms energy: -198.506040 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -567.642784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780168 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -144.787 Base-Backbone interact. energy: 0.297 local terms energy: -169.422473 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 1.137 (S_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: 365 Temperature: 0.900000 Total energy: -818.065000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.065000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.074994 (E_RNA) where: Base-Base interactions energy: -565.721 where: short stacking energy: -240.116 Base-Backbone interact. energy: -1.498 local terms energy: -251.855894 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -808.797559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.797559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.085526 (E_RNA) where: Base-Base interactions energy: -555.380 where: short stacking energy: -224.593 Base-Backbone interact. energy: -0.721 local terms energy: -254.984865 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 2.288 (S_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: 365 Temperature: 1.000000 Total energy: -769.053892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.053892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.243857 (E_RNA) where: Base-Base interactions energy: -522.655 where: short stacking energy: -216.911 Base-Backbone interact. energy: -0.815 local terms energy: -246.773661 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -696.077346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.077346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.792933 (E_RNA) where: Base-Base interactions energy: -467.838 where: short stacking energy: -204.807 Base-Backbone interact. energy: -1.570 local terms energy: -227.385161 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -687.189996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.189996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.192835 (E_RNA) where: Base-Base interactions energy: -456.925 where: short stacking energy: -204.234 Base-Backbone interact. energy: -0.569 local terms energy: -230.698212 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -653.786153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.786153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.537229 (E_RNA) where: Base-Base interactions energy: -446.494 where: short stacking energy: -187.408 Base-Backbone interact. energy: -1.266 local terms energy: -206.777110 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -643.069210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.069210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.043642 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -194.394 Base-Backbone interact. energy: -0.285 local terms energy: -215.930689 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -58.966 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -605.188418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558656 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -179.364 Base-Backbone interact. energy: 1.098 local terms energy: -217.519622 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -581.309922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.309922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154120 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.349 local terms energy: -195.027211 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -574.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716784 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -169.873 Base-Backbone interact. energy: 2.522 local terms energy: -179.547079 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -815.892604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.892604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.894862 (E_RNA) where: Base-Base interactions energy: -563.750 where: short stacking energy: -246.995 Base-Backbone interact. energy: -1.838 local terms energy: -252.306631 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -78.129 Dist. restrs. and SS energy: 2.002 (S_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: 366 Temperature: 0.950000 Total energy: -809.938242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.938242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.711159 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -240.876 Base-Backbone interact. energy: 0.577 local terms energy: -250.620158 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -790.141988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.141988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.665970 (E_RNA) where: Base-Base interactions energy: -525.343 where: short stacking energy: -222.898 Base-Backbone interact. energy: -1.281 local terms energy: -266.042024 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: 2.524 (S_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: 366 Temperature: 1.050000 Total energy: -683.031366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.031366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.467934 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -200.671 Base-Backbone interact. energy: -1.861 local terms energy: -228.164355 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -673.285510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.285510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.717151 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -188.042 Base-Backbone interact. energy: -0.072 local terms energy: -235.919319 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -650.332782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.332782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.759715 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -191.836 Base-Backbone interact. energy: 1.368 local terms energy: -205.476011 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -639.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.120253 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -190.843 Base-Backbone interact. energy: -0.134 local terms energy: -208.470525 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -631.936530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.936530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.157873 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -182.435 Base-Backbone interact. energy: -1.281 local terms energy: -205.576009 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -599.122451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593011 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -173.348 Base-Backbone interact. energy: 1.184 local terms energy: -195.278817 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -562.538330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848735 (E_RNA) where: Base-Base interactions energy: -377.729 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.856 local terms energy: -185.264210 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -823.504200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.504200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.270906 (E_RNA) where: Base-Base interactions energy: -565.276 where: short stacking energy: -242.717 Base-Backbone interact. energy: -0.773 local terms energy: -259.221987 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: 1.767 (S_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: 367 Temperature: 0.950000 Total energy: -830.567675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.773399 (E_RNA) where: Base-Base interactions energy: -564.165 where: short stacking energy: -244.997 Base-Backbone interact. energy: -0.407 local terms energy: -268.201664 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -788.050038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.050038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.251402 (E_RNA) where: Base-Base interactions energy: -543.253 where: short stacking energy: -230.654 Base-Backbone interact. energy: -0.423 local terms energy: -248.576212 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -684.351632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.351632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.130807 (E_RNA) where: Base-Base interactions energy: -457.079 where: short stacking energy: -204.964 Base-Backbone interact. energy: -0.598 local terms energy: -227.453292 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -685.743689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.743689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.242899 (E_RNA) where: Base-Base interactions energy: -460.824 where: short stacking energy: -206.471 Base-Backbone interact. energy: 1.376 local terms energy: -227.795193 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -650.262209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.262209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.181063 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -191.691 Base-Backbone interact. energy: -0.441 local terms energy: -232.390640 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 2.919 (S_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: 367 Temperature: 1.200000 Total energy: -660.278357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.278357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.572396 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -178.388 Base-Backbone interact. energy: -1.215 local terms energy: -218.495007 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -622.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.239948 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -185.852 Base-Backbone interact. energy: -1.940 local terms energy: -202.263049 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -592.316927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849620 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.343 local terms energy: -190.708406 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -598.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060671 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -164.545 Base-Backbone interact. energy: -1.460 local terms energy: -195.669357 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -815.705020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.705020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.935113 (E_RNA) where: Base-Base interactions energy: -547.765 where: short stacking energy: -226.115 Base-Backbone interact. energy: -0.217 local terms energy: -269.953681 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -807.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.766037 (E_RNA) where: Base-Base interactions energy: -549.621 where: short stacking energy: -237.398 Base-Backbone interact. energy: -0.748 local terms energy: -258.396669 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 1.710 (S_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: 368 Temperature: 1.000000 Total energy: -773.340576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.340576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.350977 (E_RNA) where: Base-Base interactions energy: -535.184 where: short stacking energy: -221.670 Base-Backbone interact. energy: -0.303 local terms energy: -239.863465 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -678.145460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.145460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.287792 (E_RNA) where: Base-Base interactions energy: -451.837 where: short stacking energy: -187.045 Base-Backbone interact. energy: -1.295 local terms energy: -226.155589 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -681.540394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.540394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.843587 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -201.656 Base-Backbone interact. energy: -0.801 local terms energy: -234.413472 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -668.322264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.322264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.679765 (E_RNA) where: Base-Base interactions energy: -458.238 where: short stacking energy: -185.015 Base-Backbone interact. energy: 0.741 local terms energy: -212.182284 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -618.805007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.805007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.967930 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.852 local terms energy: -204.983860 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -609.708542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.094164 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -177.034 Base-Backbone interact. energy: 2.248 local terms energy: -202.122471 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 2.386 (S_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: 368 Temperature: 1.300000 Total energy: -602.989690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790258 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -177.835 Base-Backbone interact. energy: -0.868 local terms energy: -200.319362 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -573.851133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569182 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -158.411 Base-Backbone interact. energy: 0.160 local terms energy: -196.994191 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 1.718 (S_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: 369 Temperature: 0.900000 Total energy: -837.578778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.578778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.092628 (E_RNA) where: Base-Base interactions energy: -563.953 where: short stacking energy: -235.012 Base-Backbone interact. energy: -0.136 local terms energy: -274.004221 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -830.751032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.751032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.227880 (E_RNA) where: Base-Base interactions energy: -561.440 where: short stacking energy: -253.578 Base-Backbone interact. energy: -0.504 local terms energy: -269.283547 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -788.543264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.543264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.927496 (E_RNA) where: Base-Base interactions energy: -540.139 where: short stacking energy: -220.204 Base-Backbone interact. energy: -1.166 local terms energy: -249.622468 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -675.903237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.903237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.848287 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -206.179 Base-Backbone interact. energy: -0.415 local terms energy: -230.830029 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -656.240994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.240994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.151321 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -194.654 Base-Backbone interact. energy: -2.191 local terms energy: -227.818357 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 1.910 (S_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: 369 Temperature: 1.150000 Total energy: -658.278409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.278409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.492369 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -195.094 Base-Backbone interact. energy: 0.657 local terms energy: -214.772681 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -626.824233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.824233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.248551 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.387 local terms energy: -197.684038 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -592.267540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.267540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131261 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.666 local terms energy: -195.660123 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -578.528520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327221 (E_RNA) where: Base-Base interactions energy: -385.369 where: short stacking energy: -165.099 Base-Backbone interact. energy: -1.200 local terms energy: -196.758293 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -592.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372791 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -169.196 Base-Backbone interact. energy: 4.241 local terms energy: -200.054733 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -822.102302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.102302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.065496 (E_RNA) where: Base-Base interactions energy: -572.952 where: short stacking energy: -232.241 Base-Backbone interact. energy: -0.815 local terms energy: -251.298744 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: 2.963 (S_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: 370 Temperature: 0.950000 Total energy: -818.210014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.210014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.993064 (E_RNA) where: Base-Base interactions energy: -557.944 where: short stacking energy: -233.348 Base-Backbone interact. energy: -2.004 local terms energy: -259.044556 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -771.024631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.024631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.616271 (E_RNA) where: Base-Base interactions energy: -525.971 where: short stacking energy: -217.501 Base-Backbone interact. energy: -0.741 local terms energy: -245.903725 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -674.176651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.176651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.771890 (E_RNA) where: Base-Base interactions energy: -456.867 where: short stacking energy: -208.837 Base-Backbone interact. energy: -0.422 local terms energy: -217.483239 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -649.976690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.976690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.566387 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -205.065 Base-Backbone interact. energy: -0.414 local terms energy: -215.504852 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -643.181678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.265423 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -181.834 Base-Backbone interact. energy: -1.456 local terms energy: -201.484202 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -620.841234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.628109 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.864 local terms energy: -226.977107 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 2.787 (S_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: 370 Temperature: 1.250000 Total energy: -594.653796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917332 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.653 local terms energy: -201.582910 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -620.244441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.244441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.538181 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.124 local terms energy: -215.605809 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -585.432986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738850 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -165.367 Base-Backbone interact. energy: 2.112 local terms energy: -188.942032 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -835.381568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.565593 (E_RNA) where: Base-Base interactions energy: -577.421 where: short stacking energy: -251.243 Base-Backbone interact. energy: -1.401 local terms energy: -258.743466 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 2.184 (S_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: 371 Temperature: 0.950000 Total energy: -823.844009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.844009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.281836 (E_RNA) where: Base-Base interactions energy: -571.502 where: short stacking energy: -237.783 Base-Backbone interact. energy: -0.652 local terms energy: -253.128276 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -747.411256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.411256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.275235 (E_RNA) where: Base-Base interactions energy: -504.137 where: short stacking energy: -220.472 Base-Backbone interact. energy: -0.053 local terms energy: -244.085259 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -676.244601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.244601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.808329 (E_RNA) where: Base-Base interactions energy: -474.358 where: short stacking energy: -190.008 Base-Backbone interact. energy: -0.886 local terms energy: -201.564485 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -661.613648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.604990 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -190.469 Base-Backbone interact. energy: 0.331 local terms energy: -223.545796 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 1.991 (S_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: 371 Temperature: 1.150000 Total energy: -637.392847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.392847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.651819 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -181.159 Base-Backbone interact. energy: -0.059 local terms energy: -217.148697 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -622.415958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.415958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.409872 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -181.473 Base-Backbone interact. energy: -0.361 local terms energy: -207.137653 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -620.903790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.903790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.547317 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.450 local terms energy: -197.026002 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -610.051129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203361 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -175.266 Base-Backbone interact. energy: 2.081 local terms energy: -214.317812 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -587.566066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.566066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599358 (E_RNA) where: Base-Base interactions energy: -385.293 where: short stacking energy: -181.301 Base-Backbone interact. energy: 0.710 local terms energy: -205.016074 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -826.608458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.608458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.596536 (E_RNA) where: Base-Base interactions energy: -575.170 where: short stacking energy: -241.061 Base-Backbone interact. energy: -0.242 local terms energy: -252.184149 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -809.409851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.409851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.240795 (E_RNA) where: Base-Base interactions energy: -558.545 where: short stacking energy: -228.891 Base-Backbone interact. energy: -0.335 local terms energy: -251.360147 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -779.197095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.197095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.844493 (E_RNA) where: Base-Base interactions energy: -534.351 where: short stacking energy: -210.806 Base-Backbone interact. energy: -1.050 local terms energy: -245.443789 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -688.765400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.765400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.116349 (E_RNA) where: Base-Base interactions energy: -463.735 where: short stacking energy: -206.282 Base-Backbone interact. energy: 0.319 local terms energy: -227.700366 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -662.565219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.842673 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -178.443 Base-Backbone interact. energy: -0.320 local terms energy: -221.598383 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -643.341880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.341880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.904937 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -177.200 Base-Backbone interact. energy: -1.505 local terms energy: -224.496564 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -630.784231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.784231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.925397 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -184.507 Base-Backbone interact. energy: 2.378 local terms energy: -225.383094 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 2.141 (S_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: -604.064666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858326 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -174.916 Base-Backbone interact. energy: 0.649 local terms energy: -177.968191 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. 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: -595.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458541 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.603 local terms energy: -199.072089 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -582.387428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904666 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.620 local terms energy: -182.797874 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -817.866339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.866339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.404266 (E_RNA) where: Base-Base interactions energy: -559.383 where: short stacking energy: -234.951 Base-Backbone interact. energy: -1.377 local terms energy: -258.643602 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -811.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.362039 (E_RNA) where: Base-Base interactions energy: -543.515 where: short stacking energy: -234.785 Base-Backbone interact. energy: -0.339 local terms energy: -270.508600 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 2.512 (S_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: 373 Temperature: 1.000000 Total energy: -771.930154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.930154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.189753 (E_RNA) where: Base-Base interactions energy: -524.664 where: short stacking energy: -233.130 Base-Backbone interact. energy: -0.492 local terms energy: -248.033138 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -704.520071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.520071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.099110 (E_RNA) where: Base-Base interactions energy: -472.648 where: short stacking energy: -210.377 Base-Backbone interact. energy: -0.714 local terms energy: -231.736954 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -666.497715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.497715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.371416 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -198.224 Base-Backbone interact. energy: 0.146 local terms energy: -228.006642 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -640.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383144 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -184.459 Base-Backbone interact. energy: -1.116 local terms energy: -217.455023 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. 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: -613.086420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.050986 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -179.909 Base-Backbone interact. energy: -0.552 local terms energy: -200.903639 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. 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: -594.761833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249772 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -180.445 Base-Backbone interact. energy: -0.444 local terms energy: -191.800437 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. 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: -607.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.072466 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -171.821 Base-Backbone interact. energy: 0.980 local terms energy: -198.177869 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -578.507484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523783 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -172.369 Base-Backbone interact. energy: -1.058 local terms energy: -180.381176 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -824.157584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.157584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.300271 (E_RNA) where: Base-Base interactions energy: -562.569 where: short stacking energy: -239.162 Base-Backbone interact. energy: -1.106 local terms energy: -262.626095 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -807.185713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.185713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.685590 (E_RNA) where: Base-Base interactions energy: -554.422 where: short stacking energy: -241.448 Base-Backbone interact. energy: -0.678 local terms energy: -252.586306 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -789.220168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.220168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.870823 (E_RNA) where: Base-Base interactions energy: -539.293 where: short stacking energy: -222.505 Base-Backbone interact. energy: -0.363 local terms energy: -251.215130 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -668.418208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.418208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.104673 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -200.069 Base-Backbone interact. energy: -0.309 local terms energy: -225.416806 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -648.862286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.862286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.035883 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -189.810 Base-Backbone interact. energy: 4.994 local terms energy: -217.506957 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -664.668933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.668933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.720920 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -187.642 Base-Backbone interact. energy: 0.087 local terms energy: -212.299375 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -622.802603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.802603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.449472 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -189.554 Base-Backbone interact. energy: 0.730 local terms energy: -196.654837 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -608.696950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855221 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.815 local terms energy: -209.428108 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 2.158 (S_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: 374 Temperature: 1.300000 Total energy: -597.399557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803193 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -160.837 Base-Backbone interact. energy: 0.175 local terms energy: -190.269076 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -607.527699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115205 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -165.792 Base-Backbone interact. energy: -1.645 local terms energy: -182.792935 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -823.949263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.501460 (E_RNA) where: Base-Base interactions energy: -570.371 where: short stacking energy: -245.223 Base-Backbone interact. energy: -2.181 local terms energy: -253.950029 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -80.794 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -806.228612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.228612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.058696 (E_RNA) where: Base-Base interactions energy: -565.152 where: short stacking energy: -231.246 Base-Backbone interact. energy: -0.148 local terms energy: -243.758400 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: 2.830 (S_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: 375 Temperature: 1.000000 Total energy: -814.414946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.414946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.478695 (E_RNA) where: Base-Base interactions energy: -552.353 where: short stacking energy: -239.898 Base-Backbone interact. energy: -1.653 local terms energy: -262.473387 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -680.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.611919 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -195.507 Base-Backbone interact. energy: -1.050 local terms energy: -229.599923 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -666.512591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.512591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.906135 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -200.520 Base-Backbone interact. energy: -1.296 local terms energy: -222.051725 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -645.742836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.742836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.316003 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -190.207 Base-Backbone interact. energy: -2.525 local terms energy: -210.794359 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 1.573 (S_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: 375 Temperature: 1.200000 Total energy: -625.314651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.314651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.606480 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -192.225 Base-Backbone interact. energy: -1.270 local terms energy: -194.996386 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -617.857433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.857433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.317406 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -182.532 Base-Backbone interact. energy: -0.973 local terms energy: -210.330974 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 2.460 (S_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: 375 Temperature: 1.300000 Total energy: -628.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.614435 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -169.006 Base-Backbone interact. energy: -2.553 local terms energy: -200.102648 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -574.605726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578050 (E_RNA) where: Base-Base interactions energy: -368.987 where: short stacking energy: -161.861 Base-Backbone interact. energy: 0.098 local terms energy: -206.689491 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -811.271424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.271424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.057243 (E_RNA) where: Base-Base interactions energy: -554.359 where: short stacking energy: -240.381 Base-Backbone interact. energy: -0.483 local terms energy: -257.215859 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -813.175692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.175692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.163466 (E_RNA) where: Base-Base interactions energy: -544.475 where: short stacking energy: -230.465 Base-Backbone interact. energy: -1.276 local terms energy: -268.412390 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -78.794 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -809.608320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.608320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.313807 (E_RNA) where: Base-Base interactions energy: -548.939 where: short stacking energy: -231.463 Base-Backbone interact. energy: 0.625 local terms energy: -263.000526 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -80.700 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -684.983394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.983394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.125512 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -203.149 Base-Backbone interact. energy: -0.340 local terms energy: -237.940210 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -660.821321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.821321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.458182 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -185.792 Base-Backbone interact. energy: 1.436 local terms energy: -217.199479 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 1.637 (S_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: 376 Temperature: 1.150000 Total energy: -661.303534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.303534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.105021 (E_RNA) where: Base-Base interactions energy: -452.986 where: short stacking energy: -192.390 Base-Backbone interact. energy: -0.113 local terms energy: -210.005823 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -637.789150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.789150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.682594 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -184.109 Base-Backbone interact. energy: 0.201 local terms energy: -211.195925 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -629.198771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.198771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.687743 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -184.745 Base-Backbone interact. energy: -0.141 local terms energy: -201.904837 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 1.489 (S_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: 376 Temperature: 1.300000 Total energy: -586.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195496 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -166.032 Base-Backbone interact. energy: 0.464 local terms energy: -177.991078 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -580.147922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020263 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -157.631 Base-Backbone interact. energy: -2.071 local terms energy: -202.709403 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -817.046901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.046901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.326232 (E_RNA) where: Base-Base interactions energy: -566.262 where: short stacking energy: -228.547 Base-Backbone interact. energy: -0.174 local terms energy: -251.890349 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -812.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.433363 (E_RNA) where: Base-Base interactions energy: -554.514 where: short stacking energy: -225.930 Base-Backbone interact. energy: -0.465 local terms energy: -258.454553 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -806.758381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.758381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.077657 (E_RNA) where: Base-Base interactions energy: -541.630 where: short stacking energy: -231.931 Base-Backbone interact. energy: -0.749 local terms energy: -265.699299 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -684.772760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.772760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.969973 (E_RNA) where: Base-Base interactions energy: -460.315 where: short stacking energy: -198.587 Base-Backbone interact. energy: -0.269 local terms energy: -225.386042 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -672.492414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.492414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.086930 (E_RNA) where: Base-Base interactions energy: -446.160 where: short stacking energy: -185.945 Base-Backbone interact. energy: 0.330 local terms energy: -227.257192 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -652.693421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.693421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.157331 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -202.433 Base-Backbone interact. energy: -0.114 local terms energy: -225.670165 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -640.578292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.578292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.566058 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -193.013 Base-Backbone interact. energy: 0.092 local terms energy: -216.220648 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -634.833762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.827006 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -186.507 Base-Backbone interact. energy: -0.986 local terms energy: -215.150050 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -586.060328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.060328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295998 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.705 local terms energy: -184.912626 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -570.228609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726982 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.756 local terms energy: -180.093771 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. 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: -820.117928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.117928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.096801 (E_RNA) where: Base-Base interactions energy: -553.928 where: short stacking energy: -237.283 Base-Backbone interact. energy: -0.961 local terms energy: -266.207572 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -813.543101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.543101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.707846 (E_RNA) where: Base-Base interactions energy: -565.195 where: short stacking energy: -248.028 Base-Backbone interact. energy: -1.053 local terms energy: -248.460052 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -792.916354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.916354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.528248 (E_RNA) where: Base-Base interactions energy: -543.625 where: short stacking energy: -230.243 Base-Backbone interact. energy: -0.461 local terms energy: -251.442208 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -722.441769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.441769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.753992 (E_RNA) where: Base-Base interactions energy: -483.088 where: short stacking energy: -219.008 Base-Backbone interact. energy: 3.715 local terms energy: -244.381222 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -659.746101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.746101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.926319 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.870 local terms energy: -236.405800 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -644.911992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.911992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.173287 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -192.013 Base-Backbone interact. energy: 0.149 local terms energy: -215.829028 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -618.950631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.950631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.865391 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.602 local terms energy: -204.270335 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -613.088483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490614 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.531 local terms energy: -214.988758 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. 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: -616.728089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.728089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.187188 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.987 local terms energy: -203.455817 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -589.502995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868526 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -155.527 Base-Backbone interact. energy: -1.384 local terms energy: -198.729890 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -814.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.153520 (E_RNA) where: Base-Base interactions energy: -565.164 where: short stacking energy: -241.789 Base-Backbone interact. energy: -0.592 local terms energy: -249.397406 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -808.214407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.158469 (E_RNA) where: Base-Base interactions energy: -548.842 where: short stacking energy: -230.884 Base-Backbone interact. energy: -0.289 local terms energy: -260.027382 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. 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: -786.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.207730 (E_RNA) where: Base-Base interactions energy: -540.640 where: short stacking energy: -232.559 Base-Backbone interact. energy: -1.099 local terms energy: -246.469143 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -749.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.894141 (E_RNA) where: Base-Base interactions energy: -511.923 where: short stacking energy: -223.912 Base-Backbone interact. energy: -0.493 local terms energy: -238.477437 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -69.982 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -660.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915883 (E_RNA) where: Base-Base interactions energy: -448.148 where: short stacking energy: -190.830 Base-Backbone interact. energy: -0.793 local terms energy: -213.974855 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. 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: -636.240697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.944775 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -182.808 Base-Backbone interact. energy: -0.889 local terms energy: -200.394174 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 1.704 (S_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: 379 Temperature: 1.200000 Total energy: -644.516119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.516119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.637121 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.068 local terms energy: -207.220330 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 3.121 (S_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: -619.873915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.873915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.979002 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.432 local terms energy: -212.321831 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -596.764138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005772 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -178.597 Base-Backbone interact. energy: -0.290 local terms energy: -192.880762 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -575.161868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323056 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.244 local terms energy: -184.907018 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -823.246641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.246641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.975905 (E_RNA) where: Base-Base interactions energy: -549.407 where: short stacking energy: -234.543 Base-Backbone interact. energy: -0.310 local terms energy: -274.258971 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -80.981 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -803.920052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.920052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.355815 (E_RNA) where: Base-Base interactions energy: -537.761 where: short stacking energy: -231.301 Base-Backbone interact. energy: -0.733 local terms energy: -266.861442 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -777.358197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.358197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.008687 (E_RNA) where: Base-Base interactions energy: -537.735 where: short stacking energy: -228.128 Base-Backbone interact. energy: 0.261 local terms energy: -241.535109 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -712.750814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.750814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.683272 (E_RNA) where: Base-Base interactions energy: -485.227 where: short stacking energy: -187.609 Base-Backbone interact. energy: -2.408 local terms energy: -227.047980 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -680.325008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.367684 (E_RNA) where: Base-Base interactions energy: -454.752 where: short stacking energy: -188.667 Base-Backbone interact. energy: -1.591 local terms energy: -225.025109 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -660.044239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.788348 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -194.361 Base-Backbone interact. energy: 1.600 local terms energy: -218.096896 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -618.977256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071201 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -186.826 Base-Backbone interact. energy: -1.482 local terms energy: -207.830321 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -614.629589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.629589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193615 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -174.592 Base-Backbone interact. energy: 2.008 local terms energy: -197.736503 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -577.190402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970265 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -166.328 Base-Backbone interact. energy: 5.784 local terms energy: -204.264321 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -576.330100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.749679 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -168.231 Base-Backbone interact. energy: 2.559 local terms energy: -198.842780 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -812.387945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.387945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.137774 (E_RNA) where: Base-Base interactions energy: -558.038 where: short stacking energy: -242.213 Base-Backbone interact. energy: -0.269 local terms energy: -254.830902 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -819.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.925953 (E_RNA) where: Base-Base interactions energy: -552.523 where: short stacking energy: -222.805 Base-Backbone interact. energy: -1.144 local terms energy: -266.258805 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -788.302117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.302117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.609565 (E_RNA) where: Base-Base interactions energy: -539.489 where: short stacking energy: -222.478 Base-Backbone interact. energy: 0.500 local terms energy: -250.620989 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -688.505152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.505152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.986979 (E_RNA) where: Base-Base interactions energy: -471.014 where: short stacking energy: -203.912 Base-Backbone interact. energy: -1.879 local terms energy: -216.094782 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -723.610173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.610173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.092358 (E_RNA) where: Base-Base interactions energy: -512.021 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.450 local terms energy: -211.621787 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -663.338548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.338548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.864637 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -173.568 Base-Backbone interact. energy: 1.372 local terms energy: -214.809626 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -638.644125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.644125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.103634 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -189.030 Base-Backbone interact. energy: -0.798 local terms energy: -211.281279 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -630.431201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.431201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.017929 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -184.889 Base-Backbone interact. energy: -1.072 local terms energy: -206.631208 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -552.419673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.419673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.638522 (E_RNA) where: Base-Base interactions energy: -370.255 where: short stacking energy: -165.069 Base-Backbone interact. energy: -1.122 local terms energy: -184.261285 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -586.091315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.091315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000179 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.942 local terms energy: -196.635737 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -805.110164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.110164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.395040 (E_RNA) where: Base-Base interactions energy: -552.809 where: short stacking energy: -241.731 Base-Backbone interact. energy: -0.466 local terms energy: -252.119805 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -819.175196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.175196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.885277 (E_RNA) where: Base-Base interactions energy: -561.440 where: short stacking energy: -242.906 Base-Backbone interact. energy: -0.591 local terms energy: -258.854541 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: 1.710 (S_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: 382 Temperature: 1.000000 Total energy: -800.562750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.562750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.575206 (E_RNA) where: Base-Base interactions energy: -563.408 where: short stacking energy: -227.274 Base-Backbone interact. energy: -0.790 local terms energy: -238.376728 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -679.419670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.419670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.531366 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -190.309 Base-Backbone interact. energy: -0.680 local terms energy: -238.261416 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -699.033973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.033973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.723367 (E_RNA) where: Base-Base interactions energy: -482.063 where: short stacking energy: -201.308 Base-Backbone interact. energy: -1.169 local terms energy: -217.491302 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -676.401622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.401622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.282277 (E_RNA) where: Base-Base interactions energy: -456.427 where: short stacking energy: -211.547 Base-Backbone interact. energy: -0.124 local terms energy: -220.731327 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -637.215320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.215320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.789292 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -187.951 Base-Backbone interact. energy: -1.266 local terms energy: -222.744201 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -620.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.289200 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.863 local terms energy: -208.094807 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 1.197 (S_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: 382 Temperature: 1.300000 Total energy: -593.095498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746697 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -162.915 Base-Backbone interact. energy: 0.454 local terms energy: -202.650453 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 2.651 (S_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: 382 Temperature: 1.350000 Total energy: -562.724083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799189 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.872 local terms energy: -193.458166 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -803.436385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.436385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.810249 (E_RNA) where: Base-Base interactions energy: -548.041 where: short stacking energy: -233.304 Base-Backbone interact. energy: -0.244 local terms energy: -255.525430 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -799.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.164433 (E_RNA) where: Base-Base interactions energy: -552.850 where: short stacking energy: -242.995 Base-Backbone interact. energy: -1.090 local terms energy: -247.224431 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. 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: -799.066146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.066146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.724028 (E_RNA) where: Base-Base interactions energy: -550.640 where: short stacking energy: -235.112 Base-Backbone interact. energy: -0.985 local terms energy: -248.098988 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -73.846 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -693.580201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.580201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.354754 (E_RNA) where: Base-Base interactions energy: -472.065 where: short stacking energy: -212.899 Base-Backbone interact. energy: -0.944 local terms energy: -221.345254 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -677.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.211805 (E_RNA) where: Base-Base interactions energy: -463.252 where: short stacking energy: -207.293 Base-Backbone interact. energy: -0.261 local terms energy: -214.698760 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -640.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.753711 (E_RNA) where: Base-Base interactions energy: -448.867 where: short stacking energy: -178.267 Base-Backbone interact. energy: -0.127 local terms energy: -192.760459 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -627.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.412972 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -178.790 Base-Backbone interact. energy: -1.537 local terms energy: -207.601866 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -605.114738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459865 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -169.275 Base-Backbone interact. energy: -1.004 local terms energy: -196.586362 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -602.600108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151299 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -152.968 Base-Backbone interact. energy: -1.468 local terms energy: -211.965046 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 1.551 (S_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: 383 Temperature: 1.350000 Total energy: -569.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613412 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.167 local terms energy: -194.275590 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 2.766 (S_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: 384 Temperature: 0.900000 Total energy: -828.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.200266 (E_RNA) where: Base-Base interactions energy: -578.772 where: short stacking energy: -235.448 Base-Backbone interact. energy: -0.409 local terms energy: -251.019078 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -789.456388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.456388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.972423 (E_RNA) where: Base-Base interactions energy: -533.758 where: short stacking energy: -223.290 Base-Backbone interact. energy: -0.508 local terms energy: -255.706681 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -781.017480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.017480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.794385 (E_RNA) where: Base-Base interactions energy: -531.249 where: short stacking energy: -221.770 Base-Backbone interact. energy: -0.872 local terms energy: -249.673038 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -686.229850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.229850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.861300 (E_RNA) where: Base-Base interactions energy: -472.769 where: short stacking energy: -212.247 Base-Backbone interact. energy: 0.990 local terms energy: -217.082836 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -664.376074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.376074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.889938 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -187.239 Base-Backbone interact. energy: -1.395 local terms energy: -220.945759 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -662.547203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.547203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.422495 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.595 local terms energy: -229.392751 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 1.875 (S_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: 384 Temperature: 1.200000 Total energy: -635.435577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.435577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.909170 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -187.326 Base-Backbone interact. energy: -0.260 local terms energy: -205.698068 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -608.415178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.952125 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.235 local terms energy: -190.739573 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -599.166211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620708 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -163.329 Base-Backbone interact. energy: 1.065 local terms energy: -192.291093 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -574.580494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942846 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -167.777 Base-Backbone interact. energy: 1.256 local terms energy: -192.044984 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 2.362 (S_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: 385 Temperature: 0.900000 Total energy: -827.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.990024 (E_RNA) where: Base-Base interactions energy: -560.163 where: short stacking energy: -232.745 Base-Backbone interact. energy: -1.366 local terms energy: -266.461045 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -791.640844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.640844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.261067 (E_RNA) where: Base-Base interactions energy: -550.320 where: short stacking energy: -235.182 Base-Backbone interact. energy: -0.669 local terms energy: -241.272470 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -768.864752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.864752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.026305 (E_RNA) where: Base-Base interactions energy: -526.990 where: short stacking energy: -222.369 Base-Backbone interact. energy: -3.376 local terms energy: -239.660458 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -72.264 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -677.302018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.302018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.267734 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.585 local terms energy: -227.447650 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -701.591266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.591266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.794208 (E_RNA) where: Base-Base interactions energy: -455.561 where: short stacking energy: -218.419 Base-Backbone interact. energy: -2.082 local terms energy: -245.151589 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -647.170762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.170762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.633106 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -194.386 Base-Backbone interact. energy: -0.619 local terms energy: -232.611373 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -615.247338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.437248 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -188.416 Base-Backbone interact. energy: -0.426 local terms energy: -198.364266 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -590.469763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319556 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -183.258 Base-Backbone interact. energy: 0.943 local terms energy: -181.485335 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -599.944561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406858 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -183.302 Base-Backbone interact. energy: 1.506 local terms energy: -191.495859 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -578.411390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728151 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -166.009 Base-Backbone interact. energy: -1.004 local terms energy: -206.202469 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -830.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.104530 (E_RNA) where: Base-Base interactions energy: -572.762 where: short stacking energy: -242.961 Base-Backbone interact. energy: -0.343 local terms energy: -258.999292 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -791.128795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.128795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.012143 (E_RNA) where: Base-Base interactions energy: -534.621 where: short stacking energy: -230.602 Base-Backbone interact. energy: -0.904 local terms energy: -256.487264 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -778.444782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.444782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.993316 (E_RNA) where: Base-Base interactions energy: -534.922 where: short stacking energy: -230.975 Base-Backbone interact. energy: -1.654 local terms energy: -243.417406 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -687.551944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.551944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.194802 (E_RNA) where: Base-Base interactions energy: -451.304 where: short stacking energy: -194.493 Base-Backbone interact. energy: 1.327 local terms energy: -239.217623 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -669.984398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.984398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.196087 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.485 local terms energy: -226.043386 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -670.957212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.957212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.599088 (E_RNA) where: Base-Base interactions energy: -459.485 where: short stacking energy: -200.510 Base-Backbone interact. energy: -1.190 local terms energy: -211.924345 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. 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: -607.171134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.171134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741647 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -186.985 Base-Backbone interact. energy: -0.040 local terms energy: -184.629136 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -603.762005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455933 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -193.388 Base-Backbone interact. energy: -0.466 local terms energy: -188.289654 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -594.917052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989585 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.796 local terms energy: -205.251613 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 2.073 (S_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: 386 Temperature: 1.350000 Total energy: -576.868952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812187 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.312 local terms energy: -199.898578 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 2.943 (S_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: 387 Temperature: 0.900000 Total energy: -825.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.869895 (E_RNA) where: Base-Base interactions energy: -554.685 where: short stacking energy: -248.180 Base-Backbone interact. energy: -1.695 local terms energy: -271.490376 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -795.816253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.816253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.861422 (E_RNA) where: Base-Base interactions energy: -545.258 where: short stacking energy: -241.742 Base-Backbone interact. energy: -0.486 local terms energy: -251.117711 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -76.554 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -783.184206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.184206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.534308 (E_RNA) where: Base-Base interactions energy: -541.531 where: short stacking energy: -222.496 Base-Backbone interact. energy: -0.828 local terms energy: -241.175912 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -695.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.855909 (E_RNA) where: Base-Base interactions energy: -466.847 where: short stacking energy: -211.714 Base-Backbone interact. energy: -0.343 local terms energy: -229.665830 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -651.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.924919 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -194.945 Base-Backbone interact. energy: -0.767 local terms energy: -222.375310 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -655.963947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.963947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.078185 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -185.671 Base-Backbone interact. energy: -2.458 local terms energy: -216.478398 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -619.594560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.594560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.841766 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -180.385 Base-Backbone interact. energy: -0.863 local terms energy: -212.347396 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -617.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.892750 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -182.952 Base-Backbone interact. energy: -1.184 local terms energy: -204.497297 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -580.829652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950724 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -159.589 Base-Backbone interact. energy: 0.830 local terms energy: -205.943019 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 3.121 (S_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: 387 Temperature: 1.350000 Total energy: -577.431492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295396 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -163.398 Base-Backbone interact. energy: 0.245 local terms energy: -184.198259 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 1.864 (S_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: 388 Temperature: 0.900000 Total energy: -836.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.474582 (E_RNA) where: Base-Base interactions energy: -566.589 where: short stacking energy: -240.253 Base-Backbone interact. energy: -0.724 local terms energy: -272.161065 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -814.073981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.073981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.305605 (E_RNA) where: Base-Base interactions energy: -564.682 where: short stacking energy: -226.476 Base-Backbone interact. energy: -0.215 local terms energy: -250.408991 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -771.958235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.958235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.900320 (E_RNA) where: Base-Base interactions energy: -520.678 where: short stacking energy: -227.343 Base-Backbone interact. energy: 0.118 local terms energy: -252.339425 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -688.326077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.326077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.137683 (E_RNA) where: Base-Base interactions energy: -448.162 where: short stacking energy: -195.313 Base-Backbone interact. energy: -1.738 local terms energy: -240.237641 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -666.459026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.240904 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -214.226 Base-Backbone interact. energy: -0.281 local terms energy: -226.360816 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -650.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.607995 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -188.498 Base-Backbone interact. energy: -1.032 local terms energy: -215.918099 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. 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: -622.399164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.399164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.909450 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.540 local terms energy: -209.229467 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -610.208327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.471893 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.219 local terms energy: -193.443174 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 2.264 (S_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: 388 Temperature: 1.300000 Total energy: -593.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132762 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -168.063 Base-Backbone interact. energy: -1.668 local terms energy: -209.749965 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -582.677625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189593 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.917 local terms energy: -210.123494 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 4.512 (S_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: 389 Temperature: 0.900000 Total energy: -835.869629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.869629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.910793 (E_RNA) where: Base-Base interactions energy: -573.371 where: short stacking energy: -253.401 Base-Backbone interact. energy: -2.018 local terms energy: -263.521392 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -806.439195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.439195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.459990 (E_RNA) where: Base-Base interactions energy: -545.143 where: short stacking energy: -227.518 Base-Backbone interact. energy: -0.533 local terms energy: -261.783876 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -765.596248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.596248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.952556 (E_RNA) where: Base-Base interactions energy: -516.742 where: short stacking energy: -218.173 Base-Backbone interact. energy: -1.138 local terms energy: -250.071738 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -693.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.487338 (E_RNA) where: Base-Base interactions energy: -462.011 where: short stacking energy: -208.392 Base-Backbone interact. energy: -0.969 local terms energy: -231.507965 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -677.041006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.041006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.488124 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -186.241 Base-Backbone interact. energy: -1.071 local terms energy: -252.672468 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 1.447 (S_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: 389 Temperature: 1.150000 Total energy: -638.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.934329 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -184.189 Base-Backbone interact. energy: -0.154 local terms energy: -230.393034 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -640.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.880985 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.188 local terms energy: -222.256990 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 1.762 (S_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: 389 Temperature: 1.250000 Total energy: -635.427771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.427771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.956611 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -182.938 Base-Backbone interact. energy: -1.335 local terms energy: -210.942625 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -588.677197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401379 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -168.697 Base-Backbone interact. energy: -1.103 local terms energy: -182.658010 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 1.724 (S_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: 389 Temperature: 1.350000 Total energy: -580.466644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118406 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -156.354 Base-Backbone interact. energy: -1.849 local terms energy: -183.978460 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -825.103780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.103780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.521844 (E_RNA) where: Base-Base interactions energy: -563.155 where: short stacking energy: -231.582 Base-Backbone interact. energy: -0.192 local terms energy: -263.174616 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -814.688689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.688689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.111233 (E_RNA) where: Base-Base interactions energy: -563.585 where: short stacking energy: -241.405 Base-Backbone interact. energy: -0.969 local terms energy: -252.558072 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -751.892496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.892496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.138352 (E_RNA) where: Base-Base interactions energy: -522.686 where: short stacking energy: -204.749 Base-Backbone interact. energy: -0.718 local terms energy: -230.734774 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -727.745361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.745361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.397082 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -220.318 Base-Backbone interact. energy: -1.764 local terms energy: -253.086390 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -707.656899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.656899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.962877 (E_RNA) where: Base-Base interactions energy: -470.838 where: short stacking energy: -199.634 Base-Backbone interact. energy: -1.585 local terms energy: -237.540329 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: 2.306 (S_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: 390 Temperature: 1.150000 Total energy: -627.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.141807 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.468 local terms energy: -221.380824 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -608.302154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946950 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -181.662 Base-Backbone interact. energy: -1.419 local terms energy: -199.996661 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -608.426483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580715 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.633 local terms energy: -197.570935 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -595.474775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.474775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446430 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -177.150 Base-Backbone interact. energy: 0.533 local terms energy: -182.723916 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -613.944591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.944591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675493 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.401 local terms energy: -207.711846 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -824.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.830203 (E_RNA) where: Base-Base interactions energy: -570.134 where: short stacking energy: -234.194 Base-Backbone interact. energy: -0.518 local terms energy: -255.177522 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -778.598526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.598526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.999064 (E_RNA) where: Base-Base interactions energy: -530.762 where: short stacking energy: -228.659 Base-Backbone interact. energy: -1.134 local terms energy: -249.103875 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 2.401 (S_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: 391 Temperature: 1.000000 Total energy: -807.062555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.062555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.773619 (E_RNA) where: Base-Base interactions energy: -552.458 where: short stacking energy: -240.171 Base-Backbone interact. energy: -0.263 local terms energy: -255.052753 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -695.007606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.007606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.373626 (E_RNA) where: Base-Base interactions energy: -463.631 where: short stacking energy: -210.822 Base-Backbone interact. energy: -0.845 local terms energy: -232.897794 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -665.324700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.324700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.852951 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -189.907 Base-Backbone interact. energy: -0.963 local terms energy: -231.420760 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: 1.528 (S_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: 391 Temperature: 1.150000 Total energy: -646.727215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.727215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.229963 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -181.943 Base-Backbone interact. energy: -0.241 local terms energy: -223.157890 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 1.503 (S_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: 391 Temperature: 1.200000 Total energy: -619.527178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.527178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.586744 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -182.212 Base-Backbone interact. energy: -1.281 local terms energy: -198.248319 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -612.993210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.993210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.091237 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -183.999 Base-Backbone interact. energy: 3.463 local terms energy: -199.782131 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. 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: -600.929081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816179 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.498 local terms energy: -189.482252 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -584.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418521 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.615 local terms energy: -199.744863 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -812.234915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.234915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.989351 (E_RNA) where: Base-Base interactions energy: -560.980 where: short stacking energy: -237.739 Base-Backbone interact. energy: 0.722 local terms energy: -252.730870 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -813.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.143675 (E_RNA) where: Base-Base interactions energy: -559.298 where: short stacking energy: -249.739 Base-Backbone interact. energy: -0.149 local terms energy: -255.696206 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 1.652 (S_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: 392 Temperature: 1.000000 Total energy: -804.456611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.456611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.207253 (E_RNA) where: Base-Base interactions energy: -550.024 where: short stacking energy: -228.429 Base-Backbone interact. energy: -0.792 local terms energy: -254.391189 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -701.092690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.092690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.649124 (E_RNA) where: Base-Base interactions energy: -459.408 where: short stacking energy: -216.694 Base-Backbone interact. energy: -0.213 local terms energy: -242.028123 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -676.483067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.483067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.171551 (E_RNA) where: Base-Base interactions energy: -459.643 where: short stacking energy: -217.451 Base-Backbone interact. energy: -0.599 local terms energy: -216.929485 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -644.552778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.552778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940942 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -188.977 Base-Backbone interact. energy: 0.043 local terms energy: -202.825449 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -663.054976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.054976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.687505 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -169.942 Base-Backbone interact. energy: 0.932 local terms energy: -220.227037 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 3.633 (S_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: 392 Temperature: 1.250000 Total energy: -582.222213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451245 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -162.415 Base-Backbone interact. energy: -1.311 local terms energy: -198.468838 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -610.428870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.372093 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -164.788 Base-Backbone interact. energy: -1.467 local terms energy: -200.339910 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -567.547362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674328 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -166.379 Base-Backbone interact. energy: 2.095 local terms energy: -188.141018 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -813.112846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.112846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.416664 (E_RNA) where: Base-Base interactions energy: -551.494 where: short stacking energy: -247.620 Base-Backbone interact. energy: 0.146 local terms energy: -263.068581 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -76.188 Dist. restrs. and SS energy: 1.304 (S_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: 393 Temperature: 0.950000 Total energy: -817.240766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.240766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.817045 (E_RNA) where: Base-Base interactions energy: -550.583 where: short stacking energy: -235.381 Base-Backbone interact. energy: -0.718 local terms energy: -267.516089 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -783.810368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.810368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.113640 (E_RNA) where: Base-Base interactions energy: -551.478 where: short stacking energy: -221.571 Base-Backbone interact. energy: 1.449 local terms energy: -236.084811 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -671.022973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.022973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.093196 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -195.554 Base-Backbone interact. energy: -0.594 local terms energy: -223.278160 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -685.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.304636 (E_RNA) where: Base-Base interactions energy: -473.859 where: short stacking energy: -217.905 Base-Backbone interact. energy: -1.329 local terms energy: -211.116837 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -664.824146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.824146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.688304 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -202.178 Base-Backbone interact. energy: -1.033 local terms energy: -232.890631 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -68.780 Dist. restrs. and SS energy: 1.864 (S_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: 393 Temperature: 1.200000 Total energy: -625.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.380943 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -171.510 Base-Backbone interact. energy: 1.059 local terms energy: -191.393168 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -617.683260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.683260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.912297 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -190.250 Base-Backbone interact. energy: -0.478 local terms energy: -201.140469 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -583.776557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725196 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -170.909 Base-Backbone interact. energy: 0.368 local terms energy: -191.688808 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -595.065555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530329 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -170.165 Base-Backbone interact. energy: -1.074 local terms energy: -196.038048 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -846.500885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.500885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.034270 (E_RNA) where: Base-Base interactions energy: -574.155 where: short stacking energy: -255.692 Base-Backbone interact. energy: -0.228 local terms energy: -273.651265 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -83.164 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -797.804226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.804226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.076483 (E_RNA) where: Base-Base interactions energy: -549.323 where: short stacking energy: -231.451 Base-Backbone interact. energy: -0.229 local terms energy: -249.524416 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -785.472777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.472777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103293 (E_RNA) where: Base-Base interactions energy: -549.955 where: short stacking energy: -223.426 Base-Backbone interact. energy: -1.139 local terms energy: -236.009416 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -720.175051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.175051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.803140 (E_RNA) where: Base-Base interactions energy: -471.795 where: short stacking energy: -206.951 Base-Backbone interact. energy: -0.801 local terms energy: -249.207400 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -704.803922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.803922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.051508 (E_RNA) where: Base-Base interactions energy: -473.390 where: short stacking energy: -198.056 Base-Backbone interact. energy: -0.539 local terms energy: -231.121889 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -648.117793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.117793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.960701 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -174.364 Base-Backbone interact. energy: -1.328 local terms energy: -222.533179 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -627.262739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.262739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.790439 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.539 local terms energy: -211.735024 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -606.292531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431743 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -175.395 Base-Backbone interact. energy: -0.547 local terms energy: -204.153258 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -616.239128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081427 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -187.757 Base-Backbone interact. energy: -1.833 local terms energy: -184.899748 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. 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: -578.809070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074309 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.723 local terms energy: -197.462215 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -816.620639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.620639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.439523 (E_RNA) where: Base-Base interactions energy: -560.747 where: short stacking energy: -244.469 Base-Backbone interact. energy: 0.132 local terms energy: -256.824345 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -808.760458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.760458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.782806 (E_RNA) where: Base-Base interactions energy: -548.673 where: short stacking energy: -230.071 Base-Backbone interact. energy: -0.568 local terms energy: -260.541858 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -76.819 Dist. restrs. and SS energy: 1.022 (S_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: 395 Temperature: 1.000000 Total energy: -804.635028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.635028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.711706 (E_RNA) where: Base-Base interactions energy: -542.151 where: short stacking energy: -226.722 Base-Backbone interact. energy: -1.295 local terms energy: -262.265313 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -737.387827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.387827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.420712 (E_RNA) where: Base-Base interactions energy: -505.966 where: short stacking energy: -226.757 Base-Backbone interact. energy: -0.975 local terms energy: -231.479298 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -693.759312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.759312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.547885 (E_RNA) where: Base-Base interactions energy: -461.355 where: short stacking energy: -198.653 Base-Backbone interact. energy: -1.747 local terms energy: -233.446021 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -624.442783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.442783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.871334 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -172.086 Base-Backbone interact. energy: -1.640 local terms energy: -194.805596 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -616.985344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.784509 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.782 local terms energy: -192.285349 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -647.166290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.166290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.022762 (E_RNA) where: Base-Base interactions energy: -447.461 where: short stacking energy: -173.694 Base-Backbone interact. energy: 1.691 local terms energy: -202.252432 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -595.009771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320805 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.501 local terms energy: -208.454205 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -586.702047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994657 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -171.946 Base-Backbone interact. energy: 1.252 local terms energy: -185.232357 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -837.838932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.838932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.826367 (E_RNA) where: Base-Base interactions energy: -564.768 where: short stacking energy: -241.175 Base-Backbone interact. energy: -1.571 local terms energy: -273.487464 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -799.665477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.665477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.695580 (E_RNA) where: Base-Base interactions energy: -550.284 where: short stacking energy: -231.651 Base-Backbone interact. energy: -0.746 local terms energy: -249.666116 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -800.474691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.474691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.961379 (E_RNA) where: Base-Base interactions energy: -542.962 where: short stacking energy: -238.543 Base-Backbone interact. energy: -0.940 local terms energy: -259.059843 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -73.402 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -718.079941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.079941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.110110 (E_RNA) where: Base-Base interactions energy: -474.721 where: short stacking energy: -207.283 Base-Backbone interact. energy: -1.241 local terms energy: -243.148402 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -675.822680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.822680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.515251 (E_RNA) where: Base-Base interactions energy: -451.919 where: short stacking energy: -209.057 Base-Backbone interact. energy: -1.278 local terms energy: -225.318539 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -638.936861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.936861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069711 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -176.469 Base-Backbone interact. energy: -1.701 local terms energy: -221.208426 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -639.546373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.546373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.430182 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -189.474 Base-Backbone interact. energy: -0.441 local terms energy: -206.439880 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -622.257703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.257703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.087848 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -174.260 Base-Backbone interact. energy: -1.329 local terms energy: -204.952197 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -590.383665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225313 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.519 local terms energy: -181.276985 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -593.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711083 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -178.231 Base-Backbone interact. energy: -0.819 local terms energy: -193.813975 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 2.728 (S_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: 397 Temperature: 0.900000 Total energy: -826.894884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.894884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.496164 (E_RNA) where: Base-Base interactions energy: -562.359 where: short stacking energy: -240.854 Base-Backbone interact. energy: 0.647 local terms energy: -265.784252 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -791.092751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.092751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.985857 (E_RNA) where: Base-Base interactions energy: -534.556 where: short stacking energy: -221.097 Base-Backbone interact. energy: -0.904 local terms energy: -256.525202 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -781.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.581880 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -221.255 Base-Backbone interact. energy: -2.200 local terms energy: -257.771280 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -675.759800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.759800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.177063 (E_RNA) where: Base-Base interactions energy: -453.465 where: short stacking energy: -212.146 Base-Backbone interact. energy: -0.284 local terms energy: -223.428387 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -694.648775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.648775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.745686 (E_RNA) where: Base-Base interactions energy: -462.068 where: short stacking energy: -208.287 Base-Backbone interact. energy: -0.388 local terms energy: -233.289882 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -660.039313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.039313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.776849 (E_RNA) where: Base-Base interactions energy: -455.006 where: short stacking energy: -199.225 Base-Backbone interact. energy: -0.360 local terms energy: -206.410642 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -620.714795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.714795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.296782 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -186.390 Base-Backbone interact. energy: 0.587 local terms energy: -205.728653 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -626.472532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.472532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.849293 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -181.729 Base-Backbone interact. energy: -1.119 local terms energy: -214.533307 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -594.297843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941466 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -174.287 Base-Backbone interact. energy: 1.722 local terms energy: -199.253912 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 1.644 (S_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: -569.535395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707971 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -161.381 Base-Backbone interact. energy: 2.353 local terms energy: -178.612857 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -839.572706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.572706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.462981 (E_RNA) where: Base-Base interactions energy: -569.137 where: short stacking energy: -240.018 Base-Backbone interact. energy: -0.711 local terms energy: -270.614424 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -804.117536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.117536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.433272 (E_RNA) where: Base-Base interactions energy: -576.199 where: short stacking energy: -236.304 Base-Backbone interact. energy: -1.396 local terms energy: -227.838001 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -789.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.688954 (E_RNA) where: Base-Base interactions energy: -537.916 where: short stacking energy: -224.147 Base-Backbone interact. energy: -0.272 local terms energy: -252.501241 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -690.936194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.936194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.716183 (E_RNA) where: Base-Base interactions energy: -456.040 where: short stacking energy: -211.501 Base-Backbone interact. energy: -0.762 local terms energy: -234.915132 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -651.298520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.298520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.468098 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.315 local terms energy: -214.824534 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -652.216036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.216036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.731658 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.472 local terms energy: -210.926539 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -628.065202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.065202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.873116 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -182.960 Base-Backbone interact. energy: 0.220 local terms energy: -205.701293 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -615.692434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508228 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -178.100 Base-Backbone interact. energy: 1.939 local terms energy: -207.936863 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -594.444424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022879 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.731 local terms energy: -193.269569 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -566.053643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138937 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -161.667 Base-Backbone interact. energy: -1.664 local terms energy: -185.574824 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -829.697369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.697369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.324559 (E_RNA) where: Base-Base interactions energy: -550.457 where: short stacking energy: -232.632 Base-Backbone interact. energy: -1.453 local terms energy: -278.414748 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -798.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.871143 (E_RNA) where: Base-Base interactions energy: -552.385 where: short stacking energy: -241.469 Base-Backbone interact. energy: -1.250 local terms energy: -247.235918 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -789.722429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.722429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.922150 (E_RNA) where: Base-Base interactions energy: -539.045 where: short stacking energy: -232.008 Base-Backbone interact. energy: -1.321 local terms energy: -250.556809 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -678.194662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.194662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.641401 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -200.451 Base-Backbone interact. energy: -0.821 local terms energy: -227.695196 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -683.993675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.993675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.727300 (E_RNA) where: Base-Base interactions energy: -451.564 where: short stacking energy: -205.554 Base-Backbone interact. energy: -0.725 local terms energy: -232.438414 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -636.742028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.742028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.051529 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -172.823 Base-Backbone interact. energy: -2.294 local terms energy: -209.716505 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 3.310 (S_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: 399 Temperature: 1.200000 Total energy: -650.125066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.125066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.762955 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -197.569 Base-Backbone interact. energy: 0.395 local terms energy: -228.734045 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -620.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014826 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -191.260 Base-Backbone interact. energy: -0.960 local terms energy: -201.112771 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -608.156978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.101319 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -170.265 Base-Backbone interact. energy: 0.802 local terms energy: -206.048654 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -566.247938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459250 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -174.713 Base-Backbone interact. energy: 0.185 local terms energy: -177.730175 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -830.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.931788 (E_RNA) where: Base-Base interactions energy: -568.233 where: short stacking energy: -238.564 Base-Backbone interact. energy: -1.136 local terms energy: -262.563217 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -800.029415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.029415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.359500 (E_RNA) where: Base-Base interactions energy: -540.133 where: short stacking energy: -234.502 Base-Backbone interact. energy: -1.028 local terms energy: -259.198386 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -73.605 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -782.568020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.568020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.316667 (E_RNA) where: Base-Base interactions energy: -547.363 where: short stacking energy: -232.165 Base-Backbone interact. energy: -0.557 local terms energy: -235.396948 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -684.893833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.893833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.367230 (E_RNA) where: Base-Base interactions energy: -457.402 where: short stacking energy: -214.240 Base-Backbone interact. energy: 0.008 local terms energy: -228.973627 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 1.473 (S_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: -660.961247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.961247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.987971 (E_RNA) where: Base-Base interactions energy: -452.117 where: short stacking energy: -202.157 Base-Backbone interact. energy: 0.752 local terms energy: -211.623081 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -681.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.808398 (E_RNA) where: Base-Base interactions energy: -462.598 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.907 local terms energy: -219.303338 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -638.051472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.051472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.808258 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.828 local terms energy: -235.266211 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 1.757 (S_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: 400 Temperature: 1.250000 Total energy: -633.407959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.407959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.355061 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -183.321 Base-Backbone interact. energy: 0.313 local terms energy: -212.252051 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -592.395051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612585 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -163.289 Base-Backbone interact. energy: -1.501 local terms energy: -191.112608 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -570.026623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563277 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -163.553 Base-Backbone interact. energy: 1.116 local terms energy: -185.700538 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 1.537 (S_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: 401 Temperature: 0.900000 Total energy: -821.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.042221 (E_RNA) where: Base-Base interactions energy: -560.794 where: short stacking energy: -244.436 Base-Backbone interact. energy: 0.690 local terms energy: -263.937888 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -79.566 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -800.471200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.471200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.816110 (E_RNA) where: Base-Base interactions energy: -548.889 where: short stacking energy: -236.047 Base-Backbone interact. energy: -1.036 local terms energy: -251.891496 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -74.136 Dist. restrs. and SS energy: 1.345 (S_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: 401 Temperature: 1.000000 Total energy: -787.963077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.963077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.915856 (E_RNA) where: Base-Base interactions energy: -538.069 where: short stacking energy: -227.902 Base-Backbone interact. energy: -0.579 local terms energy: -251.267959 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -699.835575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.835575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.473685 (E_RNA) where: Base-Base interactions energy: -482.584 where: short stacking energy: -206.090 Base-Backbone interact. energy: -1.642 local terms energy: -217.247720 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 1.638 (S_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: -654.545917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.545917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.468702 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -183.599 Base-Backbone interact. energy: -0.774 local terms energy: -231.560934 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -622.175913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.175913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.848465 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -176.661 Base-Backbone interact. energy: -1.443 local terms energy: -213.815768 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -657.342901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.342901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.352349 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.412 local terms energy: -215.417212 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -623.683034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.683034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.298290 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.619 local terms energy: -233.184846 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -588.956720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099940 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.754 local terms energy: -189.604619 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -562.019164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625653 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -156.213 Base-Backbone interact. energy: 0.018 local terms energy: -176.219888 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -829.786518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.786518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.507712 (E_RNA) where: Base-Base interactions energy: -561.897 where: short stacking energy: -245.287 Base-Backbone interact. energy: -0.656 local terms energy: -267.954382 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -794.968264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.968264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.462126 (E_RNA) where: Base-Base interactions energy: -547.856 where: short stacking energy: -241.612 Base-Backbone interact. energy: -0.465 local terms energy: -248.141017 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 1.494 (S_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: -796.930946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.930946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.891437 (E_RNA) where: Base-Base interactions energy: -550.910 where: short stacking energy: -226.876 Base-Backbone interact. energy: -0.762 local terms energy: -247.219430 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -684.340073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.340073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.747412 (E_RNA) where: Base-Base interactions energy: -455.159 where: short stacking energy: -204.969 Base-Backbone interact. energy: -0.845 local terms energy: -228.742910 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -676.371293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.371293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.352570 (E_RNA) where: Base-Base interactions energy: -449.807 where: short stacking energy: -212.140 Base-Backbone interact. energy: -0.321 local terms energy: -227.224654 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -658.613675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.613675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.268432 (E_RNA) where: Base-Base interactions energy: -458.584 where: short stacking energy: -199.683 Base-Backbone interact. energy: -0.333 local terms energy: -201.350984 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 1.655 (S_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: 402 Temperature: 1.200000 Total energy: -632.513803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.513803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.833718 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -189.252 Base-Backbone interact. energy: -0.575 local terms energy: -206.912796 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -614.396348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.396348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847951 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.954 local terms energy: -195.526906 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -587.484524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309224 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -172.787 Base-Backbone interact. energy: 0.324 local terms energy: -196.578573 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -588.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661066 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -178.677 Base-Backbone interact. energy: -1.168 local terms energy: -191.817668 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -836.771098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.771098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.193805 (E_RNA) where: Base-Base interactions energy: -577.774 where: short stacking energy: -244.170 Base-Backbone interact. energy: -0.186 local terms energy: -259.233350 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -821.880763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.880763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.151423 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -255.938 Base-Backbone interact. energy: -0.007 local terms energy: -256.930733 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -78.934 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -779.077582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.077582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.204897 (E_RNA) where: Base-Base interactions energy: -533.944 where: short stacking energy: -233.203 Base-Backbone interact. energy: -1.883 local terms energy: -245.377817 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -684.053550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.053550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.307754 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -199.260 Base-Backbone interact. energy: 2.069 local terms energy: -237.830715 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -644.601614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.601614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.173403 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -199.731 Base-Backbone interact. energy: -0.675 local terms energy: -220.569783 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -653.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.810228 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -184.031 Base-Backbone interact. energy: 0.080 local terms energy: -225.504023 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -614.185109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.185109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017526 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -171.951 Base-Backbone interact. energy: -2.247 local terms energy: -212.177242 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -608.641248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604527 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -170.623 Base-Backbone interact. energy: 4.829 local terms energy: -199.489323 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 1.963 (S_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: 403 Temperature: 1.300000 Total energy: -584.951785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754340 (E_RNA) where: Base-Base interactions energy: -390.727 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.627 local terms energy: -194.399424 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -578.613781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294474 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -145.403 Base-Backbone interact. energy: 0.154 local terms energy: -199.071522 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -826.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.590105 (E_RNA) where: Base-Base interactions energy: -575.947 where: short stacking energy: -257.758 Base-Backbone interact. energy: 0.495 local terms energy: -253.137723 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -77.682 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -816.812450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.812450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.077822 (E_RNA) where: Base-Base interactions energy: -555.033 where: short stacking energy: -241.120 Base-Backbone interact. energy: -0.898 local terms energy: -262.146806 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -786.487442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.487442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.873840 (E_RNA) where: Base-Base interactions energy: -538.530 where: short stacking energy: -223.734 Base-Backbone interact. energy: -1.275 local terms energy: -249.069468 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -680.069589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.069589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.185830 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -198.185 Base-Backbone interact. energy: 0.966 local terms energy: -232.728838 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: 1.116 (S_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: -648.334818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.334818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.919268 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -183.918 Base-Backbone interact. energy: -1.043 local terms energy: -212.630249 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -630.056153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.056153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.231950 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.662 local terms energy: -214.206834 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -646.057449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.057449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.424634 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -194.357 Base-Backbone interact. energy: -0.644 local terms energy: -213.999783 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -620.205665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.205665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.865006 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -183.246 Base-Backbone interact. energy: 0.594 local terms energy: -218.241093 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -590.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604400 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.586 local terms energy: -187.000186 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -564.910238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.910238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680420 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.563 local terms energy: -178.115228 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -829.550169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.550169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.967690 (E_RNA) where: Base-Base interactions energy: -566.561 where: short stacking energy: -242.461 Base-Backbone interact. energy: -2.104 local terms energy: -262.302915 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -78.577 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -818.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.521411 (E_RNA) where: Base-Base interactions energy: -562.413 where: short stacking energy: -235.083 Base-Backbone interact. energy: -0.360 local terms energy: -256.747991 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -775.651781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.651781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.640978 (E_RNA) where: Base-Base interactions energy: -524.233 where: short stacking energy: -224.834 Base-Backbone interact. energy: 0.526 local terms energy: -252.933802 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -695.140784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.140784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.776019 (E_RNA) where: Base-Base interactions energy: -466.693 where: short stacking energy: -211.607 Base-Backbone interact. energy: -1.002 local terms energy: -230.080418 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 2.635 (S_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: -645.994227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.994227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.232939 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -190.091 Base-Backbone interact. energy: 0.593 local terms energy: -215.650654 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 2.239 (S_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: 405 Temperature: 1.150000 Total energy: -643.775911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.775911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.698501 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -176.372 Base-Backbone interact. energy: -1.213 local terms energy: -214.399790 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 1.923 (S_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: 405 Temperature: 1.200000 Total energy: -650.821183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.821183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.521963 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -180.402 Base-Backbone interact. energy: -2.281 local terms energy: -223.493703 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -597.195009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.221940 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -176.700 Base-Backbone interact. energy: 1.897 local terms energy: -206.259312 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. 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: -602.638783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001608 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -174.697 Base-Backbone interact. energy: 0.002 local terms energy: -186.119528 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -563.217134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.217134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160314 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -175.543 Base-Backbone interact. energy: -0.626 local terms energy: -172.459108 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.943 (S_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: 406 Temperature: 0.900000 Total energy: -826.267429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.267429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.896840 (E_RNA) where: Base-Base interactions energy: -560.758 where: short stacking energy: -235.077 Base-Backbone interact. energy: -1.495 local terms energy: -265.644250 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -78.176 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -810.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.514589 (E_RNA) where: Base-Base interactions energy: -554.977 where: short stacking energy: -236.209 Base-Backbone interact. energy: -2.618 local terms energy: -255.919394 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. 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: -801.418930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.418930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.655894 (E_RNA) where: Base-Base interactions energy: -549.886 where: short stacking energy: -232.638 Base-Backbone interact. energy: -1.211 local terms energy: -251.558546 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -733.683564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.683564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449113 (E_RNA) where: Base-Base interactions energy: -509.503 where: short stacking energy: -208.620 Base-Backbone interact. energy: 1.965 local terms energy: -226.911283 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -673.322193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.322193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.797085 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -191.078 Base-Backbone interact. energy: -1.009 local terms energy: -229.017579 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -629.143358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.143358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.954982 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -179.066 Base-Backbone interact. energy: -1.778 local terms energy: -214.648146 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 1.812 (S_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: 406 Temperature: 1.200000 Total energy: -611.835892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.835892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582163 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -177.946 Base-Backbone interact. energy: 1.514 local terms energy: -210.312846 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -618.722232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.403254 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -165.165 Base-Backbone interact. energy: 0.447 local terms energy: -199.318663 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -594.375912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782761 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -188.982 Base-Backbone interact. energy: -0.199 local terms energy: -182.683163 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -569.596336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.596336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471956 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -155.963 Base-Backbone interact. energy: -1.187 local terms energy: -176.299884 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.876 (S_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: 407 Temperature: 0.900000 Total energy: -831.755449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.755449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.101556 (E_RNA) where: Base-Base interactions energy: -580.149 where: short stacking energy: -250.756 Base-Backbone interact. energy: 0.812 local terms energy: -253.764904 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -799.038933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.038933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.954160 (E_RNA) where: Base-Base interactions energy: -556.719 where: short stacking energy: -232.156 Base-Backbone interact. energy: 0.338 local terms energy: -243.573109 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -786.204464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.204464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.657822 (E_RNA) where: Base-Base interactions energy: -536.880 where: short stacking energy: -224.670 Base-Backbone interact. energy: -0.404 local terms energy: -249.374281 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -755.496968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.496968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.116839 (E_RNA) where: Base-Base interactions energy: -518.445 where: short stacking energy: -224.668 Base-Backbone interact. energy: 0.183 local terms energy: -237.855189 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -673.207833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.207833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.362830 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -201.145 Base-Backbone interact. energy: -2.784 local terms energy: -227.767400 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -634.028872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.028872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.267234 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -183.802 Base-Backbone interact. energy: 0.121 local terms energy: -213.923733 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -630.468916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.578677 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.846 local terms energy: -204.440761 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. 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: -598.778435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818596 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -175.038 Base-Backbone interact. energy: -1.475 local terms energy: -202.496796 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -599.664837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922217 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -175.355 Base-Backbone interact. energy: 0.904 local terms energy: -186.920065 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -582.626356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164847 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.285 local terms energy: -198.916202 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -828.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.813782 (E_RNA) where: Base-Base interactions energy: -567.951 where: short stacking energy: -231.923 Base-Backbone interact. energy: -1.180 local terms energy: -260.682649 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -797.570612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.570612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.856985 (E_RNA) where: Base-Base interactions energy: -543.891 where: short stacking energy: -227.978 Base-Backbone interact. energy: -1.789 local terms energy: -253.177056 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -791.852217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.852217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.539665 (E_RNA) where: Base-Base interactions energy: -539.072 where: short stacking energy: -214.364 Base-Backbone interact. energy: 0.257 local terms energy: -253.725266 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -768.464166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.464166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.424427 (E_RNA) where: Base-Base interactions energy: -525.705 where: short stacking energy: -211.937 Base-Backbone interact. energy: -0.633 local terms energy: -243.086506 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -679.685475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.685475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.065055 (E_RNA) where: Base-Base interactions energy: -462.823 where: short stacking energy: -189.044 Base-Backbone interact. energy: -0.356 local terms energy: -217.886169 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 1.380 (S_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: 408 Temperature: 1.150000 Total energy: -646.499059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.499059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.982438 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -196.711 Base-Backbone interact. energy: -1.781 local terms energy: -215.896760 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. 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: -641.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.306327 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -193.248 Base-Backbone interact. energy: -1.533 local terms energy: -218.510978 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 1.013 (S_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: 408 Temperature: 1.250000 Total energy: -599.876980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671566 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.424 local terms energy: -201.494551 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -593.443507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818132 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -158.799 Base-Backbone interact. energy: -1.078 local terms energy: -195.260744 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -589.993546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804250 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -156.839 Base-Backbone interact. energy: -1.429 local terms energy: -196.902132 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 1.811 (S_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: 409 Temperature: 0.900000 Total energy: -821.401191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.401191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.012847 (E_RNA) where: Base-Base interactions energy: -560.256 where: short stacking energy: -239.885 Base-Backbone interact. energy: -0.273 local terms energy: -262.482901 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -76.398 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -807.457627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.457627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.918117 (E_RNA) where: Base-Base interactions energy: -558.241 where: short stacking energy: -236.700 Base-Backbone interact. energy: 1.478 local terms energy: -252.154963 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -809.288743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.288743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.538537 (E_RNA) where: Base-Base interactions energy: -556.492 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.322 local terms energy: -252.723960 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -774.430906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.430906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.245000 (E_RNA) where: Base-Base interactions energy: -516.231 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.526 local terms energy: -258.488292 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -690.613664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.613664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.125533 (E_RNA) where: Base-Base interactions energy: -485.675 where: short stacking energy: -215.999 Base-Backbone interact. energy: -0.396 local terms energy: -208.054358 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 3.512 (S_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: 409 Temperature: 1.150000 Total energy: -658.561786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.561786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.858498 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -198.986 Base-Backbone interact. energy: -1.252 local terms energy: -219.240740 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. 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: -637.364714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.364714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.323866 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -189.939 Base-Backbone interact. energy: -0.245 local terms energy: -196.903795 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 1.959 (S_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: 409 Temperature: 1.250000 Total energy: -612.714653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.714653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.154957 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -175.711 Base-Backbone interact. energy: 4.985 local terms energy: -203.435897 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -625.587803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.587803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.924340 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -184.781 Base-Backbone interact. energy: -1.167 local terms energy: -224.477928 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -583.252705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209726 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -165.086 Base-Backbone interact. energy: -2.080 local terms energy: -196.059620 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -821.777590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.777590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.827016 (E_RNA) where: Base-Base interactions energy: -567.915 where: short stacking energy: -238.693 Base-Backbone interact. energy: -1.538 local terms energy: -253.373734 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -821.710599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.608661 (E_RNA) where: Base-Base interactions energy: -567.855 where: short stacking energy: -227.762 Base-Backbone interact. energy: -2.133 local terms energy: -252.620560 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -785.469178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.469178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.183483 (E_RNA) where: Base-Base interactions energy: -540.066 where: short stacking energy: -221.200 Base-Backbone interact. energy: -4.209 local terms energy: -242.908863 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -763.955259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.955259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.117429 (E_RNA) where: Base-Base interactions energy: -516.152 where: short stacking energy: -224.601 Base-Backbone interact. energy: -0.931 local terms energy: -248.034645 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -659.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.730825 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -188.626 Base-Backbone interact. energy: 0.571 local terms energy: -236.243553 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -661.235893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.235893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.149455 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -197.675 Base-Backbone interact. energy: -0.471 local terms energy: -219.333251 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 1.914 (S_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: 410 Temperature: 1.200000 Total energy: -625.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.079729 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -182.036 Base-Backbone interact. energy: 1.186 local terms energy: -202.313599 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -591.890015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034617 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.931 local terms energy: -190.600525 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -594.515505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134033 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.306 local terms energy: -182.078601 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -578.176938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986066 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.270 local terms energy: -178.211077 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. 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: -813.092523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.092523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.622941 (E_RNA) where: Base-Base interactions energy: -557.390 where: short stacking energy: -240.468 Base-Backbone interact. energy: -1.151 local terms energy: -256.081768 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -798.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.659396 (E_RNA) where: Base-Base interactions energy: -555.064 where: short stacking energy: -238.536 Base-Backbone interact. energy: -1.350 local terms energy: -245.245116 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -799.389286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.389286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.717142 (E_RNA) where: Base-Base interactions energy: -545.135 where: short stacking energy: -226.042 Base-Backbone interact. energy: -1.029 local terms energy: -254.553148 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -779.771002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.771002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.453342 (E_RNA) where: Base-Base interactions energy: -536.817 where: short stacking energy: -224.143 Base-Backbone interact. energy: -0.215 local terms energy: -244.421847 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -674.274827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.274827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.498394 (E_RNA) where: Base-Base interactions energy: -458.559 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.496 local terms energy: -216.443340 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -641.000617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.000617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.495386 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -202.579 Base-Backbone interact. energy: 0.971 local terms energy: -216.954263 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -649.472535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.472535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.996048 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -184.130 Base-Backbone interact. energy: -1.312 local terms energy: -224.016327 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -604.203619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731894 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -182.941 Base-Backbone interact. energy: 0.138 local terms energy: -196.686645 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -603.764302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.764302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639745 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.025 local terms energy: -196.057108 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 1.875 (S_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: 411 Temperature: 1.350000 Total energy: -578.914991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099123 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -169.114 Base-Backbone interact. energy: -1.333 local terms energy: -184.233700 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -820.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.592519 (E_RNA) where: Base-Base interactions energy: -582.846 where: short stacking energy: -234.787 Base-Backbone interact. energy: -1.157 local terms energy: -237.589073 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -807.088405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.088405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.826678 (E_RNA) where: Base-Base interactions energy: -548.207 where: short stacking energy: -230.226 Base-Backbone interact. energy: -0.705 local terms energy: -259.915278 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -78.087 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -782.769493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.769493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.547123 (E_RNA) where: Base-Base interactions energy: -538.051 where: short stacking energy: -230.134 Base-Backbone interact. energy: -0.663 local terms energy: -244.832537 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -73.219 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -784.101754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.101754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.771685 (E_RNA) where: Base-Base interactions energy: -544.703 where: short stacking energy: -226.982 Base-Backbone interact. energy: 0.320 local terms energy: -240.388703 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -680.559724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.559724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.810858 (E_RNA) where: Base-Base interactions energy: -456.838 where: short stacking energy: -204.380 Base-Backbone interact. energy: -0.161 local terms energy: -224.811897 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -62.011 Dist. restrs. and SS energy: 1.251 (S_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: 412 Temperature: 1.150000 Total energy: -639.464538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.464538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.622039 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -204.359 Base-Backbone interact. energy: -1.197 local terms energy: -199.667552 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -620.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.368887 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -184.869 Base-Backbone interact. energy: -1.644 local terms energy: -201.870165 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -610.226097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414603 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -169.753 Base-Backbone interact. energy: 0.072 local terms energy: -201.382968 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -599.300630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740321 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -171.618 Base-Backbone interact. energy: 1.200 local terms energy: -188.286179 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -592.125712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394724 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -168.265 Base-Backbone interact. energy: 1.385 local terms energy: -209.199957 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -829.000713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.000713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.580037 (E_RNA) where: Base-Base interactions energy: -567.128 where: short stacking energy: -233.110 Base-Backbone interact. energy: -1.199 local terms energy: -262.252593 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. 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: -810.108214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.108214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.154514 (E_RNA) where: Base-Base interactions energy: -551.441 where: short stacking energy: -235.347 Base-Backbone interact. energy: -1.026 local terms energy: -258.687698 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -770.161427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.161427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998318 (E_RNA) where: Base-Base interactions energy: -540.843 where: short stacking energy: -222.547 Base-Backbone interact. energy: -0.286 local terms energy: -229.869203 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -781.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401493 (E_RNA) where: Base-Base interactions energy: -541.638 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.349 local terms energy: -240.413954 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -657.106300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.106300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.439544 (E_RNA) where: Base-Base interactions energy: -449.494 where: short stacking energy: -206.695 Base-Backbone interact. energy: -0.211 local terms energy: -209.734316 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -653.869828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.869828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.815001 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -190.535 Base-Backbone interact. energy: -1.000 local terms energy: -216.015831 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -623.090242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.090242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.725076 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -176.457 Base-Backbone interact. energy: -0.857 local terms energy: -196.253129 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 1.635 (S_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: 413 Temperature: 1.250000 Total energy: -623.835843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.835843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.363713 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -179.605 Base-Backbone interact. energy: -0.602 local terms energy: -204.642561 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -584.815197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052703 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.794 local terms energy: -192.707158 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -587.316603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190495 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.343 local terms energy: -187.754751 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -827.248450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.248450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.832823 (E_RNA) where: Base-Base interactions energy: -563.059 where: short stacking energy: -240.646 Base-Backbone interact. energy: -0.746 local terms energy: -264.027874 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -74.392 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -786.936043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.936043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.454484 (E_RNA) where: Base-Base interactions energy: -547.633 where: short stacking energy: -216.121 Base-Backbone interact. energy: -0.907 local terms energy: -238.914770 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -787.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.914081 (E_RNA) where: Base-Base interactions energy: -551.310 where: short stacking energy: -224.456 Base-Backbone interact. energy: -0.541 local terms energy: -237.062879 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -768.141228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.141228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.595851 (E_RNA) where: Base-Base interactions energy: -534.947 where: short stacking energy: -229.640 Base-Backbone interact. energy: -0.407 local terms energy: -233.241461 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -654.524634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.524634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.204033 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -205.837 Base-Backbone interact. energy: -0.024 local terms energy: -222.359420 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -636.029736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.029736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546628 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -188.201 Base-Backbone interact. energy: -1.062 local terms energy: -212.818653 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -619.939477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.939477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.861996 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -201.728 Base-Backbone interact. energy: 1.949 local terms energy: -193.100340 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -589.044349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.044349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030634 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -173.832 Base-Backbone interact. energy: -1.588 local terms energy: -190.028853 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -591.328702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967542 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.945 local terms energy: -200.614238 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -591.360190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928642 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -180.247 Base-Backbone interact. energy: -1.308 local terms energy: -193.989614 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -818.226414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.000444 (E_RNA) where: Base-Base interactions energy: -583.111 where: short stacking energy: -241.071 Base-Backbone interact. energy: -2.563 local terms energy: -234.326460 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 1.774 (S_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: 415 Temperature: 0.950000 Total energy: -806.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.858851 (E_RNA) where: Base-Base interactions energy: -554.148 where: short stacking energy: -219.562 Base-Backbone interact. energy: -0.076 local terms energy: -252.635718 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -786.434341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.434341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.219528 (E_RNA) where: Base-Base interactions energy: -550.543 where: short stacking energy: -233.877 Base-Backbone interact. energy: 0.516 local terms energy: -238.192109 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -757.547677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.547677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.326828 (E_RNA) where: Base-Base interactions energy: -526.134 where: short stacking energy: -212.866 Base-Backbone interact. energy: -0.565 local terms energy: -231.627935 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -662.928650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.928650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.712830 (E_RNA) where: Base-Base interactions energy: -453.811 where: short stacking energy: -195.960 Base-Backbone interact. energy: 1.262 local terms energy: -212.163862 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 1.784 (S_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: 415 Temperature: 1.150000 Total energy: -639.603645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.603645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449985 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -175.520 Base-Backbone interact. energy: 1.373 local terms energy: -210.932918 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -646.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.470437 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -184.098 Base-Backbone interact. energy: -0.183 local terms energy: -214.786219 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -618.519016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.519016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.035982 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -182.559 Base-Backbone interact. energy: -1.363 local terms energy: -192.316056 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 1.517 (S_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: 415 Temperature: 1.300000 Total energy: -593.344800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562979 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -170.394 Base-Backbone interact. energy: 1.200 local terms energy: -182.368219 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -597.318551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.162671 (E_RNA) where: Base-Base interactions energy: -401.931 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.633 local terms energy: -196.598630 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 1.844 (S_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: 416 Temperature: 0.900000 Total energy: -824.526922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.526922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.789442 (E_RNA) where: Base-Base interactions energy: -567.281 where: short stacking energy: -242.747 Base-Backbone interact. energy: 0.704 local terms energy: -258.211844 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -808.394567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.844475 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -243.420 Base-Backbone interact. energy: -0.650 local terms energy: -237.791181 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -76.054 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -768.437808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.437808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.010097 (E_RNA) where: Base-Base interactions energy: -528.710 where: short stacking energy: -211.607 Base-Backbone interact. energy: -0.749 local terms energy: -240.550819 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -738.936024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.936024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.903909 (E_RNA) where: Base-Base interactions energy: -500.315 where: short stacking energy: -222.763 Base-Backbone interact. energy: -0.757 local terms energy: -238.831327 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -681.892794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.892794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.589964 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -213.015 Base-Backbone interact. energy: 1.474 local terms energy: -234.601676 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -660.776467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.776467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.175518 (E_RNA) where: Base-Base interactions energy: -454.848 where: short stacking energy: -194.899 Base-Backbone interact. energy: -0.808 local terms energy: -205.519725 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -634.280302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.280302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.411174 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -175.673 Base-Backbone interact. energy: -1.463 local terms energy: -229.314377 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 1.131 (S_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: 416 Temperature: 1.250000 Total energy: -620.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348984 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -177.664 Base-Backbone interact. energy: -1.054 local terms energy: -201.980182 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -580.444370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799014 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.931 local terms energy: -189.985125 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -582.216429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408905 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -180.895 Base-Backbone interact. energy: -0.643 local terms energy: -172.700144 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 1.192 (S_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: 417 Temperature: 0.900000 Total energy: -808.284203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.284203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.659855 (E_RNA) where: Base-Base interactions energy: -564.030 where: short stacking energy: -227.218 Base-Backbone interact. energy: -1.569 local terms energy: -245.060536 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -819.076533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.076533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.277621 (E_RNA) where: Base-Base interactions energy: -563.557 where: short stacking energy: -234.664 Base-Backbone interact. energy: -2.049 local terms energy: -253.670901 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -772.510096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.510096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.774266 (E_RNA) where: Base-Base interactions energy: -532.067 where: short stacking energy: -231.385 Base-Backbone interact. energy: -0.522 local terms energy: -240.185148 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -713.702459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.702459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.887824 (E_RNA) where: Base-Base interactions energy: -482.604 where: short stacking energy: -212.088 Base-Backbone interact. energy: -0.242 local terms energy: -233.042113 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -646.936934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.936934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.094730 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -189.832 Base-Backbone interact. energy: 0.164 local terms energy: -211.592149 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -641.348110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.348110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.379616 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -190.565 Base-Backbone interact. energy: -0.988 local terms energy: -215.000822 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -641.657388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.657388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.213387 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -173.005 Base-Backbone interact. energy: 1.000 local terms energy: -218.782605 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -585.909996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.909996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834505 (E_RNA) where: Base-Base interactions energy: -378.108 where: short stacking energy: -148.690 Base-Backbone interact. energy: 0.540 local terms energy: -210.266528 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -590.441792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386547 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -172.726 Base-Backbone interact. energy: -1.299 local terms energy: -179.001176 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -576.177757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.804276 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -169.307 Base-Backbone interact. energy: 0.002 local terms energy: -186.689606 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -818.069199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.069199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.381249 (E_RNA) where: Base-Base interactions energy: -559.998 where: short stacking energy: -223.510 Base-Backbone interact. energy: -1.690 local terms energy: -257.693148 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -812.676342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.676342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.732369 (E_RNA) where: Base-Base interactions energy: -547.785 where: short stacking energy: -242.330 Base-Backbone interact. energy: -0.182 local terms energy: -265.764906 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -82.010 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -784.532725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.532725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.030392 (E_RNA) where: Base-Base interactions energy: -541.931 where: short stacking energy: -230.737 Base-Backbone interact. energy: -1.264 local terms energy: -242.834629 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -717.457463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.457463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.177967 (E_RNA) where: Base-Base interactions energy: -495.551 where: short stacking energy: -222.160 Base-Backbone interact. energy: -2.278 local terms energy: -220.348939 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -662.123264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.123264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.725674 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -190.213 Base-Backbone interact. energy: -0.832 local terms energy: -223.903748 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -653.327441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.327441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.718762 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -182.636 Base-Backbone interact. energy: -1.217 local terms energy: -224.994397 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -608.650035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361441 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -161.266 Base-Backbone interact. energy: -1.272 local terms energy: -200.227137 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -617.800660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.800660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.220861 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.517 local terms energy: -206.835230 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -579.387589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053746 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.566 local terms energy: -194.480084 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -600.662836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309133 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -176.146 Base-Backbone interact. energy: -1.140 local terms energy: -199.556848 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. 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: -818.500535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.500535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.848103 (E_RNA) where: Base-Base interactions energy: -553.053 where: short stacking energy: -239.832 Base-Backbone interact. energy: -0.168 local terms energy: -265.626925 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -803.575968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.575968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.459626 (E_RNA) where: Base-Base interactions energy: -551.011 where: short stacking energy: -237.218 Base-Backbone interact. energy: -0.144 local terms energy: -253.304234 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -779.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.354691 (E_RNA) where: Base-Base interactions energy: -531.910 where: short stacking energy: -219.585 Base-Backbone interact. energy: 0.111 local terms energy: -247.555525 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -710.560849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.560849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.091652 (E_RNA) where: Base-Base interactions energy: -467.360 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.620 local terms energy: -244.111481 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -681.631362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.631362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.759645 (E_RNA) where: Base-Base interactions energy: -454.216 where: short stacking energy: -202.932 Base-Backbone interact. energy: -0.027 local terms energy: -228.516064 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -619.530657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.530657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.949523 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -176.663 Base-Backbone interact. energy: 2.223 local terms energy: -211.908781 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -618.844979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.844979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.889214 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.330 local terms energy: -194.753956 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -602.762272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567052 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -171.134 Base-Backbone interact. energy: -1.532 local terms energy: -197.260669 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -581.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161505 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -164.730 Base-Backbone interact. energy: -2.080 local terms energy: -185.860121 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -570.743945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053315 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -148.026 Base-Backbone interact. energy: -1.483 local terms energy: -189.953021 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -829.958942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.958942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.428385 (E_RNA) where: Base-Base interactions energy: -566.676 where: short stacking energy: -237.842 Base-Backbone interact. energy: 0.120 local terms energy: -263.872534 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -77.184 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -808.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.837047 (E_RNA) where: Base-Base interactions energy: -541.619 where: short stacking energy: -242.052 Base-Backbone interact. energy: -1.309 local terms energy: -265.909172 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -75.906 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -767.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.980040 (E_RNA) where: Base-Base interactions energy: -529.542 where: short stacking energy: -217.906 Base-Backbone interact. energy: -0.669 local terms energy: -238.768675 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -739.947547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.947547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.668494 (E_RNA) where: Base-Base interactions energy: -507.774 where: short stacking energy: -222.957 Base-Backbone interact. energy: -0.247 local terms energy: -234.647708 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -674.142108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.142108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.583167 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -216.881 Base-Backbone interact. energy: -0.769 local terms energy: -219.211246 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -631.813622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.813622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.445657 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -186.250 Base-Backbone interact. energy: -0.593 local terms energy: -189.792126 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -613.730994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.730994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.402053 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -167.914 Base-Backbone interact. energy: -1.649 local terms energy: -209.736499 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -623.510648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.510648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.236336 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -199.741 Base-Backbone interact. energy: -1.015 local terms energy: -202.764173 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -590.993355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437066 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -164.550 Base-Backbone interact. energy: 0.607 local terms energy: -202.735806 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -536.278804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.278804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029540 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -152.859 Base-Backbone interact. energy: -2.092 local terms energy: -186.971345 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -819.783005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.783005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.350790 (E_RNA) where: Base-Base interactions energy: -569.067 where: short stacking energy: -243.897 Base-Backbone interact. energy: -2.052 local terms energy: -249.232185 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -814.694357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.694357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.533343 (E_RNA) where: Base-Base interactions energy: -559.651 where: short stacking energy: -235.641 Base-Backbone interact. energy: -1.412 local terms energy: -255.470182 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -786.887736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.887736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.141032 (E_RNA) where: Base-Base interactions energy: -540.870 where: short stacking energy: -230.192 Base-Backbone interact. energy: -0.879 local terms energy: -247.392246 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -70.412 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -754.910024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.910024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.393740 (E_RNA) where: Base-Base interactions energy: -522.395 where: short stacking energy: -211.656 Base-Backbone interact. energy: -0.448 local terms energy: -233.550379 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -68.399 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -676.887887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.887887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.816753 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -194.630 Base-Backbone interact. energy: 1.148 local terms energy: -228.738331 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -639.243610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.243610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.331620 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -198.729 Base-Backbone interact. energy: -0.532 local terms energy: -217.047320 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -606.839782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180227 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.345 local terms energy: -204.414350 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 2.340 (S_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: 421 Temperature: 1.250000 Total energy: -614.506195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053596 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -192.853 Base-Backbone interact. energy: 0.260 local terms energy: -199.851497 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -587.076533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906186 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.796 local terms energy: -198.119217 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -572.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651121 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.850 local terms energy: -181.832926 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 2.936 (S_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: 422 Temperature: 0.900000 Total energy: -818.309142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.839401 (E_RNA) where: Base-Base interactions energy: -559.213 where: short stacking energy: -240.513 Base-Backbone interact. energy: -0.246 local terms energy: -259.380409 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -806.872390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.872390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.074609 (E_RNA) where: Base-Base interactions energy: -553.273 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.349 local terms energy: -254.452795 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -778.707261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.707261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.242699 (E_RNA) where: Base-Base interactions energy: -540.029 where: short stacking energy: -227.348 Base-Backbone interact. energy: -0.727 local terms energy: -239.487025 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. 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: -770.490179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.490179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.075723 (E_RNA) where: Base-Base interactions energy: -537.011 where: short stacking energy: -218.195 Base-Backbone interact. energy: -0.204 local terms energy: -234.860714 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -709.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.461997 (E_RNA) where: Base-Base interactions energy: -474.864 where: short stacking energy: -202.770 Base-Backbone interact. energy: -0.524 local terms energy: -235.073394 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -631.858046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.858046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.886533 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -184.024 Base-Backbone interact. energy: -0.247 local terms energy: -209.146659 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -630.395857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.395857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.077647 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -198.079 Base-Backbone interact. energy: -1.749 local terms energy: -192.429877 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -598.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313295 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -176.420 Base-Backbone interact. energy: 0.720 local terms energy: -200.188489 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -588.612465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740499 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -183.096 Base-Backbone interact. energy: 1.748 local terms energy: -198.391773 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -570.313434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813519 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -162.799 Base-Backbone interact. energy: -1.266 local terms energy: -202.251014 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -822.933815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.933815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.160099 (E_RNA) where: Base-Base interactions energy: -561.799 where: short stacking energy: -241.220 Base-Backbone interact. energy: -1.762 local terms energy: -259.599544 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -795.066667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.066667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.088873 (E_RNA) where: Base-Base interactions energy: -544.753 where: short stacking energy: -202.790 Base-Backbone interact. energy: 0.659 local terms energy: -251.994046 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 1.022 (S_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: 423 Temperature: 1.000000 Total energy: -787.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.830761 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -228.468 Base-Backbone interact. energy: -0.427 local terms energy: -250.319611 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -761.602086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.602086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.280030 (E_RNA) where: Base-Base interactions energy: -537.686 where: short stacking energy: -227.856 Base-Backbone interact. energy: -1.488 local terms energy: -224.106128 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -695.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.792451 (E_RNA) where: Base-Base interactions energy: -462.643 where: short stacking energy: -206.107 Base-Backbone interact. energy: 0.693 local terms energy: -234.842159 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -644.903966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.903966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.280230 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -186.319 Base-Backbone interact. energy: -0.287 local terms energy: -231.262810 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -606.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012318 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.168 local terms energy: -201.328014 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -628.054405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.054405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675757 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -180.612 Base-Backbone interact. energy: -0.224 local terms energy: -211.762268 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -605.684280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541416 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.828 local terms energy: -188.278553 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -576.545413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764778 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.412 local terms energy: -176.789107 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -827.777374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.777374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.900760 (E_RNA) where: Base-Base interactions energy: -579.586 where: short stacking energy: -248.305 Base-Backbone interact. energy: -0.571 local terms energy: -248.743850 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -798.321772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.321772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.678882 (E_RNA) where: Base-Base interactions energy: -556.994 where: short stacking energy: -230.754 Base-Backbone interact. energy: 0.026 local terms energy: -242.711543 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -72.701 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -767.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.779932 (E_RNA) where: Base-Base interactions energy: -539.722 where: short stacking energy: -217.489 Base-Backbone interact. energy: 5.381 local terms energy: -234.438906 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -760.393147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.393147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.161615 (E_RNA) where: Base-Base interactions energy: -519.990 where: short stacking energy: -224.483 Base-Backbone interact. energy: -1.329 local terms energy: -240.843037 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -688.225435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.225435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.594079 (E_RNA) where: Base-Base interactions energy: -465.572 where: short stacking energy: -194.930 Base-Backbone interact. energy: 0.448 local terms energy: -223.469628 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -659.646842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.646842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.170007 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -188.932 Base-Backbone interact. energy: -1.636 local terms energy: -220.260299 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -616.834460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.834460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.583631 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -178.189 Base-Backbone interact. energy: 1.755 local terms energy: -208.477568 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -604.489455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184831 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -176.829 Base-Backbone interact. energy: -0.580 local terms energy: -195.728310 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -614.197189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.197189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.340028 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.422 local terms energy: -205.896622 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -575.046317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202217 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -161.251 Base-Backbone interact. energy: -1.331 local terms energy: -183.373470 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -824.853165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.853165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.725982 (E_RNA) where: Base-Base interactions energy: -565.739 where: short stacking energy: -235.017 Base-Backbone interact. energy: -1.196 local terms energy: -258.790920 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -807.742897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.742897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.941161 (E_RNA) where: Base-Base interactions energy: -558.079 where: short stacking energy: -230.170 Base-Backbone interact. energy: -1.175 local terms energy: -249.687526 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -793.650888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.650888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.752186 (E_RNA) where: Base-Base interactions energy: -564.351 where: short stacking energy: -229.573 Base-Backbone interact. energy: 1.531 local terms energy: -232.932108 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 2.101 (S_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: 425 Temperature: 1.050000 Total energy: -779.213052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.213052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.504423 (E_RNA) where: Base-Base interactions energy: -531.533 where: short stacking energy: -224.780 Base-Backbone interact. energy: -0.264 local terms energy: -249.707798 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -656.434882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.434882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.774582 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -196.395 Base-Backbone interact. energy: -0.479 local terms energy: -235.882082 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -642.364089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.364089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.968026 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -184.223 Base-Backbone interact. energy: 1.186 local terms energy: -215.801771 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 1.604 (S_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: 425 Temperature: 1.200000 Total energy: -623.345209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.345209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.981661 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -189.777 Base-Backbone interact. energy: -0.798 local terms energy: -200.892946 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 2.636 (S_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: 425 Temperature: 1.250000 Total energy: -623.860396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.860396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.642624 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -190.649 Base-Backbone interact. energy: -0.873 local terms energy: -191.429672 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -608.332330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.332330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.640359 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -185.785 Base-Backbone interact. energy: 0.380 local terms energy: -195.222111 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 3.308 (S_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: 425 Temperature: 1.350000 Total energy: -562.751305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943590 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -162.623 Base-Backbone interact. energy: 0.911 local terms energy: -188.552371 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 2.192 (S_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: 426 Temperature: 0.900000 Total energy: -833.635134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.341037 (E_RNA) where: Base-Base interactions energy: -566.475 where: short stacking energy: -247.937 Base-Backbone interact. energy: -0.205 local terms energy: -267.661091 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -807.906316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.906316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.117787 (E_RNA) where: Base-Base interactions energy: -545.169 where: short stacking energy: -236.182 Base-Backbone interact. energy: -0.758 local terms energy: -263.191674 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -799.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.849621 (E_RNA) where: Base-Base interactions energy: -531.801 where: short stacking energy: -229.657 Base-Backbone interact. energy: -0.120 local terms energy: -267.928013 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -776.600099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.600099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.713575 (E_RNA) where: Base-Base interactions energy: -546.475 where: short stacking energy: -227.783 Base-Backbone interact. energy: -0.350 local terms energy: -230.888118 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -673.300685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.300685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.034093 (E_RNA) where: Base-Base interactions energy: -459.118 where: short stacking energy: -189.015 Base-Backbone interact. energy: -1.397 local terms energy: -214.518678 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -638.320287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.320287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.223880 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -182.221 Base-Backbone interact. energy: 0.057 local terms energy: -217.295049 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -652.906037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.906037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.314751 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -199.788 Base-Backbone interact. energy: -0.730 local terms energy: -211.958888 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -599.118071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346752 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -168.595 Base-Backbone interact. energy: 0.698 local terms energy: -200.383799 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -591.596048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754516 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -160.482 Base-Backbone interact. energy: 1.906 local terms energy: -204.374136 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -588.599767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204933 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -180.847 Base-Backbone interact. energy: -0.304 local terms energy: -183.842004 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -843.241361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.241361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.959486 (E_RNA) where: Base-Base interactions energy: -574.780 where: short stacking energy: -249.468 Base-Backbone interact. energy: -1.278 local terms energy: -268.901610 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -84.133 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -824.198758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.198758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.903941 (E_RNA) where: Base-Base interactions energy: -565.426 where: short stacking energy: -246.591 Base-Backbone interact. energy: 1.213 local terms energy: -260.690951 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -779.550461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.550461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.689760 (E_RNA) where: Base-Base interactions energy: -531.519 where: short stacking energy: -210.292 Base-Backbone interact. energy: -1.553 local terms energy: -247.618472 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -769.247433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.247433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.824881 (E_RNA) where: Base-Base interactions energy: -540.204 where: short stacking energy: -227.567 Base-Backbone interact. energy: -0.136 local terms energy: -230.484681 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -684.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.258133 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -196.344 Base-Backbone interact. energy: -0.989 local terms energy: -231.340112 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -642.847702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.530756 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -198.159 Base-Backbone interact. energy: -1.116 local terms energy: -210.104230 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -650.705386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.705386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.705104 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -185.324 Base-Backbone interact. energy: -0.415 local terms energy: -216.054440 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -609.457446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.457446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390563 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.199 local terms energy: -207.867464 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 1.933 (S_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: 427 Temperature: 1.300000 Total energy: -566.764913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603745 (E_RNA) where: Base-Base interactions energy: -370.814 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.193 local terms energy: -197.596610 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 1.839 (S_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: 427 Temperature: 1.350000 Total energy: -584.711727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461437 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -159.779 Base-Backbone interact. energy: 0.985 local terms energy: -193.337485 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. 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: -842.017209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.017209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.673281 (E_RNA) where: Base-Base interactions energy: -580.641 where: short stacking energy: -236.126 Base-Backbone interact. energy: -0.047 local terms energy: -262.985338 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -85.025 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -801.908088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.908088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.050840 (E_RNA) where: Base-Base interactions energy: -530.817 where: short stacking energy: -230.581 Base-Backbone interact. energy: -0.303 local terms energy: -272.930934 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -79.368 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -787.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.792716 (E_RNA) where: Base-Base interactions energy: -547.866 where: short stacking energy: -216.659 Base-Backbone interact. energy: -1.452 local terms energy: -240.474584 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -765.217428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.217428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.030643 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.405 local terms energy: -237.939999 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -670.370934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.017020 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -203.520 Base-Backbone interact. energy: -1.260 local terms energy: -221.762234 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -656.511163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.511163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.873851 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -191.281 Base-Backbone interact. energy: -2.439 local terms energy: -213.509933 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -644.769426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.769426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.267927 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -179.468 Base-Backbone interact. energy: -1.791 local terms energy: -202.514866 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -605.129648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945985 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -155.382 Base-Backbone interact. energy: 1.602 local terms energy: -200.127460 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -583.896172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130349 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -174.359 Base-Backbone interact. energy: 1.471 local terms energy: -183.148766 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -557.383181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653528 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -163.752 Base-Backbone interact. energy: -1.613 local terms energy: -170.794593 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -828.253301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.253301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.853671 (E_RNA) where: Base-Base interactions energy: -571.353 where: short stacking energy: -249.314 Base-Backbone interact. energy: 0.120 local terms energy: -257.620570 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -822.806881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.806881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.254133 (E_RNA) where: Base-Base interactions energy: -566.573 where: short stacking energy: -240.930 Base-Backbone interact. energy: -1.131 local terms energy: -257.549709 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -769.608856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.608856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.608860 (E_RNA) where: Base-Base interactions energy: -537.360 where: short stacking energy: -227.076 Base-Backbone interact. energy: -1.678 local terms energy: -231.570925 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -763.680620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.680620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.009985 (E_RNA) where: Base-Base interactions energy: -526.651 where: short stacking energy: -206.370 Base-Backbone interact. energy: -0.710 local terms energy: -237.648655 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -665.292114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.292114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.311894 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -190.650 Base-Backbone interact. energy: -0.591 local terms energy: -214.066745 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 1.020 (S_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: 429 Temperature: 1.150000 Total energy: -692.574980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.574980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.783805 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -188.976 Base-Backbone interact. energy: -1.217 local terms energy: -217.854081 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -627.480269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.999011 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -187.846 Base-Backbone interact. energy: 0.923 local terms energy: -201.172743 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -585.382234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928315 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.845 local terms energy: -196.725682 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -600.529912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357799 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -173.136 Base-Backbone interact. energy: 0.987 local terms energy: -192.489783 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -559.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299155 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -175.534 Base-Backbone interact. energy: -1.254 local terms energy: -178.853406 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -825.404782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.404782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.179429 (E_RNA) where: Base-Base interactions energy: -562.631 where: short stacking energy: -242.569 Base-Backbone interact. energy: -0.100 local terms energy: -263.448147 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -75.534 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -821.585940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.585940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.801856 (E_RNA) where: Base-Base interactions energy: -562.003 where: short stacking energy: -239.699 Base-Backbone interact. energy: -1.386 local terms energy: -258.413048 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -770.371774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.371774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.927222 (E_RNA) where: Base-Base interactions energy: -518.534 where: short stacking energy: -230.759 Base-Backbone interact. energy: 2.744 local terms energy: -255.137657 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -770.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.357476 (E_RNA) where: Base-Base interactions energy: -546.054 where: short stacking energy: -221.180 Base-Backbone interact. energy: -0.208 local terms energy: -227.095520 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -672.670327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.670327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.088095 (E_RNA) where: Base-Base interactions energy: -456.318 where: short stacking energy: -187.483 Base-Backbone interact. energy: -1.116 local terms energy: -215.653392 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -632.303925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.303925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.839579 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.439 local terms energy: -225.598485 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -621.678256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.678256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.861152 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -177.946 Base-Backbone interact. energy: 0.889 local terms energy: -204.985475 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -601.378607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.378607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758150 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -184.346 Base-Backbone interact. energy: -1.162 local terms energy: -202.329937 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -588.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525152 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.930 local terms energy: -197.646092 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -582.073768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161247 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -172.386 Base-Backbone interact. energy: 1.586 local terms energy: -180.443513 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -838.143113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.143113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.883206 (E_RNA) where: Base-Base interactions energy: -567.044 where: short stacking energy: -244.533 Base-Backbone interact. energy: -0.916 local terms energy: -270.922580 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -808.758587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.758587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.261980 (E_RNA) where: Base-Base interactions energy: -552.148 where: short stacking energy: -233.121 Base-Backbone interact. energy: -1.296 local terms energy: -256.818220 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -776.217384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.217384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.171520 (E_RNA) where: Base-Base interactions energy: -534.062 where: short stacking energy: -229.662 Base-Backbone interact. energy: -0.277 local terms energy: -242.832689 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -770.381995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.381995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.644225 (E_RNA) where: Base-Base interactions energy: -525.794 where: short stacking energy: -219.435 Base-Backbone interact. energy: 0.646 local terms energy: -245.496039 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -672.111975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.111975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.765658 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -190.667 Base-Backbone interact. energy: 1.720 local terms energy: -231.746812 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -638.086428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.086428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.804321 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -185.451 Base-Backbone interact. energy: 1.262 local terms energy: -210.838680 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 1.718 (S_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: 431 Temperature: 1.200000 Total energy: -614.637881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484602 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -165.968 Base-Backbone interact. energy: 0.537 local terms energy: -214.880111 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -599.157325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262943 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -183.017 Base-Backbone interact. energy: 0.501 local terms energy: -208.100250 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -591.448125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525247 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.112 local terms energy: -201.152880 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -559.021606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175760 (E_RNA) where: Base-Base interactions energy: -374.200 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.425 local terms energy: -186.550819 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -827.112644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.112644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.177648 (E_RNA) where: Base-Base interactions energy: -566.968 where: short stacking energy: -228.989 Base-Backbone interact. energy: -0.515 local terms energy: -260.694308 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -814.058469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.058469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.388284 (E_RNA) where: Base-Base interactions energy: -565.090 where: short stacking energy: -248.594 Base-Backbone interact. energy: -0.486 local terms energy: -249.812307 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -777.260072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.260072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.456298 (E_RNA) where: Base-Base interactions energy: -534.900 where: short stacking energy: -227.603 Base-Backbone interact. energy: -0.353 local terms energy: -243.203715 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -746.432367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.432367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.744435 (E_RNA) where: Base-Base interactions energy: -520.022 where: short stacking energy: -216.850 Base-Backbone interact. energy: -2.358 local terms energy: -224.364878 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -704.378191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.378191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.929858 (E_RNA) where: Base-Base interactions energy: -486.211 where: short stacking energy: -208.426 Base-Backbone interact. energy: -0.200 local terms energy: -219.518937 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -633.010649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.010649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.281658 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.436 local terms energy: -228.370831 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -641.237456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.237456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.967157 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -196.970 Base-Backbone interact. energy: -0.263 local terms energy: -216.211690 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -606.427051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130397 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -189.566 Base-Backbone interact. energy: -0.309 local terms energy: -200.771750 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -614.897511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.662705 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.474 local terms energy: -192.793941 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -569.681220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.681220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504759 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -168.191 Base-Backbone interact. energy: 0.347 local terms energy: -192.887021 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -831.873726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.873726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.598359 (E_RNA) where: Base-Base interactions energy: -582.336 where: short stacking energy: -256.889 Base-Backbone interact. energy: -0.658 local terms energy: -249.603675 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -807.690908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.690908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.883592 (E_RNA) where: Base-Base interactions energy: -559.511 where: short stacking energy: -242.129 Base-Backbone interact. energy: -1.765 local terms energy: -247.607211 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -768.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.183775 (E_RNA) where: Base-Base interactions energy: -530.676 where: short stacking energy: -228.280 Base-Backbone interact. energy: -0.414 local terms energy: -239.094183 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -732.821793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.821793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.122294 (E_RNA) where: Base-Base interactions energy: -486.945 where: short stacking energy: -217.780 Base-Backbone interact. energy: -0.524 local terms energy: -246.653842 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -737.153736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.153736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.602200 (E_RNA) where: Base-Base interactions energy: -519.135 where: short stacking energy: -218.331 Base-Backbone interact. energy: 0.078 local terms energy: -219.545150 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -646.475329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.475329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.773015 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -188.146 Base-Backbone interact. energy: 0.662 local terms energy: -217.306914 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -628.977352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.977352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.677111 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -196.138 Base-Backbone interact. energy: -1.450 local terms energy: -197.057915 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -610.278726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.278726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.811578 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -178.758 Base-Backbone interact. energy: 0.655 local terms energy: -194.213056 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -599.929668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455969 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.570 local terms energy: -212.221469 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -574.836436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138698 (E_RNA) where: Base-Base interactions energy: -373.890 where: short stacking energy: -165.860 Base-Backbone interact. energy: 0.039 local terms energy: -202.287734 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -814.498828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.294920 (E_RNA) where: Base-Base interactions energy: -555.950 where: short stacking energy: -244.333 Base-Backbone interact. energy: -0.182 local terms energy: -259.162493 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -816.189912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.189912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.163805 (E_RNA) where: Base-Base interactions energy: -557.981 where: short stacking energy: -238.577 Base-Backbone interact. energy: -1.531 local terms energy: -258.652227 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -790.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.621875 (E_RNA) where: Base-Base interactions energy: -541.872 where: short stacking energy: -224.760 Base-Backbone interact. energy: -0.718 local terms energy: -250.032133 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 1.746 (S_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: 434 Temperature: 1.050000 Total energy: -706.918358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.918358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061000 (E_RNA) where: Base-Base interactions energy: -456.133 where: short stacking energy: -198.753 Base-Backbone interact. energy: -0.664 local terms energy: -252.263073 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -728.407752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.407752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.081431 (E_RNA) where: Base-Base interactions energy: -507.219 where: short stacking energy: -213.869 Base-Backbone interact. energy: -1.729 local terms energy: -220.133073 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -651.037749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.037749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.212169 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.357 local terms energy: -202.533083 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -651.558278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.558278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.807543 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -183.115 Base-Backbone interact. energy: -0.196 local terms energy: -219.938706 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -611.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.335458 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -182.864 Base-Backbone interact. energy: -2.337 local terms energy: -198.919740 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -636.599770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.599770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.761972 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -194.809 Base-Backbone interact. energy: -1.137 local terms energy: -197.147151 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -585.381338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527867 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.541 local terms energy: -201.886297 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -815.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.886759 (E_RNA) where: Base-Base interactions energy: -547.588 where: short stacking energy: -233.438 Base-Backbone interact. energy: -1.012 local terms energy: -267.286474 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -808.488678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.488678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.129500 (E_RNA) where: Base-Base interactions energy: -554.732 where: short stacking energy: -241.044 Base-Backbone interact. energy: -0.619 local terms energy: -253.778782 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -73.443 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -782.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.241238 (E_RNA) where: Base-Base interactions energy: -532.773 where: short stacking energy: -224.095 Base-Backbone interact. energy: -0.837 local terms energy: -250.631507 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. 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: -717.064100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.064100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.957506 (E_RNA) where: Base-Base interactions energy: -500.299 where: short stacking energy: -203.346 Base-Backbone interact. energy: -0.876 local terms energy: -216.782142 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -688.455938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.455938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.901709 (E_RNA) where: Base-Base interactions energy: -454.879 where: short stacking energy: -213.805 Base-Backbone interact. energy: -0.150 local terms energy: -234.872981 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -631.642673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.642673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.598306 (E_RNA) where: Base-Base interactions energy: -409.680 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.034 local terms energy: -222.884070 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -639.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.004392 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -182.139 Base-Backbone interact. energy: 2.540 local terms energy: -230.915331 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -624.259687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.259687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.186470 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -182.119 Base-Backbone interact. energy: 0.204 local terms energy: -196.308638 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 1.927 (S_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: 435 Temperature: 1.300000 Total energy: -588.994606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569997 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -177.134 Base-Backbone interact. energy: 0.639 local terms energy: -183.824967 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -570.777220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662562 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.659 local terms energy: -204.004282 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -815.040992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.040992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.388199 (E_RNA) where: Base-Base interactions energy: -544.935 where: short stacking energy: -234.665 Base-Backbone interact. energy: -0.854 local terms energy: -270.600075 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -812.069282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.069282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.649055 (E_RNA) where: Base-Base interactions energy: -555.755 where: short stacking energy: -229.856 Base-Backbone interact. energy: -0.327 local terms energy: -257.566628 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -764.205664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.205664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.892816 (E_RNA) where: Base-Base interactions energy: -524.612 where: short stacking energy: -215.474 Base-Backbone interact. energy: -0.909 local terms energy: -239.371804 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -758.385970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.681630 (E_RNA) where: Base-Base interactions energy: -529.491 where: short stacking energy: -214.037 Base-Backbone interact. energy: 2.444 local terms energy: -232.635550 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -670.161343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.161343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.464757 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -201.421 Base-Backbone interact. energy: -0.348 local terms energy: -225.579947 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -644.152618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.152618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.398646 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -182.513 Base-Backbone interact. energy: -1.184 local terms energy: -221.016959 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -645.833188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.833188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.342965 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -187.077 Base-Backbone interact. energy: 2.226 local terms energy: -221.064036 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -614.918204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.846351 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.793 local terms energy: -207.443049 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -620.663088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.663088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.180565 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -177.384 Base-Backbone interact. energy: -1.929 local terms energy: -207.484744 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 2.517 (S_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: 436 Temperature: 1.350000 Total energy: -573.624869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910473 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -173.159 Base-Backbone interact. energy: 1.278 local terms energy: -182.884131 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -825.304056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.304056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.455459 (E_RNA) where: Base-Base interactions energy: -577.606 where: short stacking energy: -247.772 Base-Backbone interact. energy: -0.715 local terms energy: -248.134835 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -74.089 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -805.838853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.838853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.381003 (E_RNA) where: Base-Base interactions energy: -550.213 where: short stacking energy: -231.166 Base-Backbone interact. energy: -1.331 local terms energy: -255.836877 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -790.521607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.521607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.274061 (E_RNA) where: Base-Base interactions energy: -567.332 where: short stacking energy: -242.691 Base-Backbone interact. energy: -0.547 local terms energy: -223.395437 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -761.445425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.445425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.825344 (E_RNA) where: Base-Base interactions energy: -522.156 where: short stacking energy: -235.287 Base-Backbone interact. energy: -0.932 local terms energy: -240.737674 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 2.380 (S_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: 437 Temperature: 1.100000 Total energy: -668.793693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.143671 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -189.993 Base-Backbone interact. energy: 0.991 local terms energy: -235.133051 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 1.350 (S_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: 437 Temperature: 1.150000 Total energy: -668.384764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.384764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.412717 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -192.597 Base-Backbone interact. energy: -0.557 local terms energy: -224.780718 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 2.028 (S_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: 437 Temperature: 1.200000 Total energy: -647.868401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.868401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052663 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -198.226 Base-Backbone interact. energy: -0.525 local terms energy: -217.097389 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -646.075366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.075366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.086303 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -192.423 Base-Backbone interact. energy: -0.204 local terms energy: -211.210447 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -611.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.083755 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -181.148 Base-Backbone interact. energy: -1.401 local terms energy: -201.530588 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -589.837083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926612 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.835 local terms energy: -186.142505 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -830.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.055146 (E_RNA) where: Base-Base interactions energy: -556.296 where: short stacking energy: -234.036 Base-Backbone interact. energy: -0.480 local terms energy: -275.279930 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -810.732817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.732817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.705266 (E_RNA) where: Base-Base interactions energy: -559.867 where: short stacking energy: -248.151 Base-Backbone interact. energy: -0.607 local terms energy: -251.231242 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -78.290 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -785.579740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.579740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.053619 (E_RNA) where: Base-Base interactions energy: -538.628 where: short stacking energy: -222.726 Base-Backbone interact. energy: -0.718 local terms energy: -246.708017 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -753.104462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.104462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.856793 (E_RNA) where: Base-Base interactions energy: -518.955 where: short stacking energy: -210.561 Base-Backbone interact. energy: 0.724 local terms energy: -235.626127 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -671.073519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.674557 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -201.900 Base-Backbone interact. energy: -1.474 local terms energy: -225.813766 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -661.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.145576 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -195.528 Base-Backbone interact. energy: -1.326 local terms energy: -221.077395 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -623.385036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.385036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.681311 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.695 local terms energy: -220.034498 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -631.028718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.028718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.994995 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.302 local terms energy: -214.577654 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -593.664134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929365 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -166.937 Base-Backbone interact. energy: 0.300 local terms energy: -204.722109 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -588.695487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466985 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -168.494 Base-Backbone interact. energy: 4.929 local terms energy: -186.855499 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -818.625159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.625159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.143423 (E_RNA) where: Base-Base interactions energy: -537.610 where: short stacking energy: -239.284 Base-Backbone interact. energy: -0.730 local terms energy: -280.803706 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -787.878522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.878522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.358954 (E_RNA) where: Base-Base interactions energy: -537.225 where: short stacking energy: -213.080 Base-Backbone interact. energy: -0.210 local terms energy: -251.923876 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -796.166436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.166436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.480924 (E_RNA) where: Base-Base interactions energy: -541.317 where: short stacking energy: -230.461 Base-Backbone interact. energy: -0.833 local terms energy: -255.330820 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -753.361878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.361878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.179254 (E_RNA) where: Base-Base interactions energy: -543.207 where: short stacking energy: -226.245 Base-Backbone interact. energy: -0.066 local terms energy: -210.906097 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -662.660796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.660796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.442560 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -199.249 Base-Backbone interact. energy: -0.914 local terms energy: -219.478385 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -619.793237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.793237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.147023 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -171.729 Base-Backbone interact. energy: 0.170 local terms energy: -221.883881 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -644.042310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.042310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.449564 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -191.634 Base-Backbone interact. energy: -0.480 local terms energy: -202.444849 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -605.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984971 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -164.439 Base-Backbone interact. energy: 0.448 local terms energy: -193.100261 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -597.365445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975695 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.312 local terms energy: -192.516122 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -585.943858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752409 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.176 local terms energy: -194.794572 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -824.402135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.402135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.128267 (E_RNA) where: Base-Base interactions energy: -561.909 where: short stacking energy: -235.202 Base-Backbone interact. energy: -0.232 local terms energy: -263.987164 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -807.303537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.303537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.665983 (E_RNA) where: Base-Base interactions energy: -567.094 where: short stacking energy: -235.696 Base-Backbone interact. energy: -0.890 local terms energy: -240.682433 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -74.755 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -798.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.018883 (E_RNA) where: Base-Base interactions energy: -548.455 where: short stacking energy: -228.551 Base-Backbone interact. energy: -1.622 local terms energy: -248.941823 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -754.170178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.873342 (E_RNA) where: Base-Base interactions energy: -519.706 where: short stacking energy: -225.204 Base-Backbone interact. energy: 0.175 local terms energy: -235.342562 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -684.561065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.561065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.820494 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -204.980 Base-Backbone interact. energy: -0.392 local terms energy: -225.034763 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -644.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.298010 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.687 local terms energy: -218.392499 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -631.060032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.060032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.871702 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -182.063 Base-Backbone interact. energy: 3.401 local terms energy: -213.174356 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -612.555869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.555869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.699571 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -178.896 Base-Backbone interact. energy: 0.176 local terms energy: -198.784999 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -596.847901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.196438 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -161.377 Base-Backbone interact. energy: 1.888 local terms energy: -213.410319 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -598.543790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895854 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -173.751 Base-Backbone interact. energy: -1.267 local terms energy: -211.044017 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -836.226357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.226357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.556540 (E_RNA) where: Base-Base interactions energy: -581.293 where: short stacking energy: -249.524 Base-Backbone interact. energy: -3.087 local terms energy: -253.176266 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -800.486965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.536524 (E_RNA) where: Base-Base interactions energy: -569.743 where: short stacking energy: -247.494 Base-Backbone interact. energy: 0.723 local terms energy: -232.517054 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -75.663 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -778.556738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.556738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.824954 (E_RNA) where: Base-Base interactions energy: -543.564 where: short stacking energy: -229.685 Base-Backbone interact. energy: -1.779 local terms energy: -236.481899 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -769.303409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.303409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.431534 (E_RNA) where: Base-Base interactions energy: -510.952 where: short stacking energy: -209.638 Base-Backbone interact. energy: -0.914 local terms energy: -258.564958 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -658.148738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.148738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.325026 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -200.075 Base-Backbone interact. energy: -1.132 local terms energy: -212.697026 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -645.442034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.442034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.545463 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.326 local terms energy: -213.645624 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -638.566558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.566558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.566208 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -187.299 Base-Backbone interact. energy: 1.120 local terms energy: -219.362050 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -605.796794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590946 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -172.299 Base-Backbone interact. energy: -1.888 local terms energy: -195.777314 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -623.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.253654 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.740 local terms energy: -218.869249 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -554.223769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178056 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -165.049 Base-Backbone interact. energy: -1.031 local terms energy: -171.303929 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -825.202363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.202363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.650086 (E_RNA) where: Base-Base interactions energy: -555.449 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.287 local terms energy: -270.913867 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -805.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.478116 (E_RNA) where: Base-Base interactions energy: -539.789 where: short stacking energy: -237.951 Base-Backbone interact. energy: -1.557 local terms energy: -267.132645 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -798.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.784121 (E_RNA) where: Base-Base interactions energy: -540.757 where: short stacking energy: -241.781 Base-Backbone interact. energy: 0.841 local terms energy: -260.868575 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -784.299068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.299068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.408476 (E_RNA) where: Base-Base interactions energy: -531.369 where: short stacking energy: -222.903 Base-Backbone interact. energy: -0.351 local terms energy: -253.687992 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -675.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.278473 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -200.933 Base-Backbone interact. energy: -0.349 local terms energy: -231.003596 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -665.167012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.167012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.859011 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -186.139 Base-Backbone interact. energy: -0.254 local terms energy: -217.780051 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -636.034424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.034424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.269196 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -188.222 Base-Backbone interact. energy: -0.056 local terms energy: -206.970042 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 2.235 (S_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: 442 Temperature: 1.250000 Total energy: -611.514402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803387 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -182.750 Base-Backbone interact. energy: 0.262 local terms energy: -198.568632 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -596.131300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075336 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -164.484 Base-Backbone interact. energy: 1.351 local terms energy: -202.856989 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. 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: -571.057175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060540 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.847 local terms energy: -171.616377 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -828.184056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.184056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.531824 (E_RNA) where: Base-Base interactions energy: -567.218 where: short stacking energy: -244.757 Base-Backbone interact. energy: -1.426 local terms energy: -260.887985 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -802.889887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.889887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.579149 (E_RNA) where: Base-Base interactions energy: -538.982 where: short stacking energy: -233.157 Base-Backbone interact. energy: -1.705 local terms energy: -263.891390 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -75.702 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -789.752800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.752800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.270174 (E_RNA) where: Base-Base interactions energy: -544.352 where: short stacking energy: -232.992 Base-Backbone interact. energy: -2.586 local terms energy: -244.331861 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: 1.517 (S_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: 443 Temperature: 1.050000 Total energy: -742.572612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.572612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.054746 (E_RNA) where: Base-Base interactions energy: -517.007 where: short stacking energy: -205.847 Base-Backbone interact. energy: 0.760 local terms energy: -227.807389 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -677.961497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.961497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.824677 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -209.576 Base-Backbone interact. energy: -0.513 local terms energy: -229.332649 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 1.863 (S_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: 443 Temperature: 1.150000 Total energy: -672.747898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.747898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.940481 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -194.764 Base-Backbone interact. energy: -0.358 local terms energy: -231.300440 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 1.193 (S_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: 443 Temperature: 1.200000 Total energy: -645.520160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.520160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.775911 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -184.918 Base-Backbone interact. energy: -1.131 local terms energy: -212.843414 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -613.632330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.632330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080746 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -189.966 Base-Backbone interact. energy: -0.559 local terms energy: -190.977100 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -606.116526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717252 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -171.366 Base-Backbone interact. energy: 0.435 local terms energy: -204.074817 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -579.720901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627209 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.600 local terms energy: -204.027358 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -831.254093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.254093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.401210 (E_RNA) where: Base-Base interactions energy: -571.646 where: short stacking energy: -242.376 Base-Backbone interact. energy: -1.109 local terms energy: -259.645929 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -822.192709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.399768 (E_RNA) where: Base-Base interactions energy: -554.241 where: short stacking energy: -226.039 Base-Backbone interact. energy: -0.116 local terms energy: -269.042635 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -779.438302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.438302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.611784 (E_RNA) where: Base-Base interactions energy: -535.850 where: short stacking energy: -242.259 Base-Backbone interact. energy: -0.262 local terms energy: -244.499187 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -753.194113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.194113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.443061 (E_RNA) where: Base-Base interactions energy: -520.417 where: short stacking energy: -223.476 Base-Backbone interact. energy: -0.275 local terms energy: -234.750970 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -657.142733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.142733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.956049 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -198.481 Base-Backbone interact. energy: 0.180 local terms energy: -211.056461 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 1.813 (S_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: 444 Temperature: 1.150000 Total energy: -666.350551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.758767 (E_RNA) where: Base-Base interactions energy: -452.771 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.599 local terms energy: -214.389440 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 1.408 (S_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: 444 Temperature: 1.200000 Total energy: -604.702137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149248 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -181.196 Base-Backbone interact. energy: -0.844 local terms energy: -197.305236 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -605.951459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.065374 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -186.794 Base-Backbone interact. energy: 2.248 local terms energy: -199.958051 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 1.114 (S_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: 444 Temperature: 1.300000 Total energy: -604.722353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078035 (E_RNA) where: Base-Base interactions energy: -394.589 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.547 local terms energy: -209.942458 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -586.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260367 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -172.379 Base-Backbone interact. energy: -1.022 local terms energy: -185.099550 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -822.536822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.536822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.475580 (E_RNA) where: Base-Base interactions energy: -563.689 where: short stacking energy: -250.511 Base-Backbone interact. energy: -1.114 local terms energy: -259.672258 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -773.814281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.790393 (E_RNA) where: Base-Base interactions energy: -530.617 where: short stacking energy: -223.758 Base-Backbone interact. energy: -0.390 local terms energy: -244.783084 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 1.976 (S_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: 445 Temperature: 1.000000 Total energy: -799.723777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.723777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.370932 (E_RNA) where: Base-Base interactions energy: -551.829 where: short stacking energy: -241.518 Base-Backbone interact. energy: 2.574 local terms energy: -251.115364 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -79.259 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -749.104348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.104348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.923884 (E_RNA) where: Base-Base interactions energy: -525.066 where: short stacking energy: -216.571 Base-Backbone interact. energy: 1.562 local terms energy: -227.419661 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -685.608285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.608285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.482723 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -201.735 Base-Backbone interact. energy: -0.451 local terms energy: -236.649515 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -70.576 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -671.813787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.813787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.686285 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -196.550 Base-Backbone interact. energy: -0.154 local terms energy: -235.470164 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 1.872 (S_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: 445 Temperature: 1.200000 Total energy: -616.277014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.810509 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -171.092 Base-Backbone interact. energy: 0.994 local terms energy: -187.611832 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -607.778992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038989 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -171.632 Base-Backbone interact. energy: 1.644 local terms energy: -209.627258 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -589.495999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693538 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.697 local terms energy: -199.312377 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -579.282937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032046 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.049 local terms energy: -185.602395 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -804.483273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.483273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.668397 (E_RNA) where: Base-Base interactions energy: -546.171 where: short stacking energy: -224.501 Base-Backbone interact. energy: -0.507 local terms energy: -258.991276 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -817.425907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.425907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.204336 (E_RNA) where: Base-Base interactions energy: -573.689 where: short stacking energy: -252.433 Base-Backbone interact. energy: 0.189 local terms energy: -244.704420 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -73.424 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -806.890154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.890154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.124315 (E_RNA) where: Base-Base interactions energy: -555.277 where: short stacking energy: -246.636 Base-Backbone interact. energy: -0.830 local terms energy: -253.017559 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: 2.234 (S_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: 446 Temperature: 1.050000 Total energy: -750.073693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.073693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.224102 (E_RNA) where: Base-Base interactions energy: -517.905 where: short stacking energy: -213.493 Base-Backbone interact. energy: -0.580 local terms energy: -232.739473 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -666.837087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.837087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.248756 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -203.938 Base-Backbone interact. energy: -0.399 local terms energy: -225.471192 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -644.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.557568 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -179.548 Base-Backbone interact. energy: -1.252 local terms energy: -206.152868 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -621.900326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.900326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.885367 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -168.834 Base-Backbone interact. energy: 1.752 local terms energy: -202.105541 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -629.353829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.353829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.213405 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -185.895 Base-Backbone interact. energy: -1.011 local terms energy: -207.888685 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. 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: -586.690525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415400 (E_RNA) where: Base-Base interactions energy: -375.468 where: short stacking energy: -156.284 Base-Backbone interact. energy: -1.140 local terms energy: -211.807231 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 1.725 (S_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: 446 Temperature: 1.350000 Total energy: -595.510309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346934 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -177.924 Base-Backbone interact. energy: 1.117 local terms energy: -188.295353 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -818.264008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.264008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.162040 (E_RNA) where: Base-Base interactions energy: -551.639 where: short stacking energy: -239.726 Base-Backbone interact. energy: -0.603 local terms energy: -267.919517 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -811.784478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.784478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.864971 (E_RNA) where: Base-Base interactions energy: -554.938 where: short stacking energy: -242.007 Base-Backbone interact. energy: -0.215 local terms energy: -258.712278 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. 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: -794.944545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.944545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.842751 (E_RNA) where: Base-Base interactions energy: -551.034 where: short stacking energy: -232.993 Base-Backbone interact. energy: -0.672 local terms energy: -246.136888 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: 2.898 (S_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: 447 Temperature: 1.050000 Total energy: -756.240850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.240850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.996224 (E_RNA) where: Base-Base interactions energy: -503.823 where: short stacking energy: -222.761 Base-Backbone interact. energy: -1.160 local terms energy: -253.013551 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -690.085244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.085244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.654969 (E_RNA) where: Base-Base interactions energy: -457.164 where: short stacking energy: -206.171 Base-Backbone interact. energy: 4.305 local terms energy: -238.795783 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 1.570 (S_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: 447 Temperature: 1.150000 Total energy: -636.126180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.126180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.870627 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.765 local terms energy: -208.280161 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -627.040205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.040205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.873511 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -174.334 Base-Backbone interact. energy: 0.825 local terms energy: -204.151262 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. 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: -612.215033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.215033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.197878 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -174.146 Base-Backbone interact. energy: 0.159 local terms energy: -209.307929 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -589.390707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383704 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -166.244 Base-Backbone interact. energy: -1.778 local terms energy: -203.575552 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -581.731436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052470 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.300 local terms energy: -187.409653 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -816.128802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.128802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.763879 (E_RNA) where: Base-Base interactions energy: -563.539 where: short stacking energy: -228.869 Base-Backbone interact. energy: -0.300 local terms energy: -252.924362 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -810.749175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.749175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.959220 (E_RNA) where: Base-Base interactions energy: -559.621 where: short stacking energy: -239.276 Base-Backbone interact. energy: -0.320 local terms energy: -252.018386 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 1.210 (S_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: 448 Temperature: 1.000000 Total energy: -778.553445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.553445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.960317 (E_RNA) where: Base-Base interactions energy: -533.906 where: short stacking energy: -240.925 Base-Backbone interact. energy: -1.414 local terms energy: -243.640546 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -748.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.341030 (E_RNA) where: Base-Base interactions energy: -505.186 where: short stacking energy: -214.719 Base-Backbone interact. energy: -0.661 local terms energy: -244.494486 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -668.157459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.157459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.176157 (E_RNA) where: Base-Base interactions energy: -451.615 where: short stacking energy: -186.763 Base-Backbone interact. energy: 0.167 local terms energy: -218.728456 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 2.019 (S_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: 448 Temperature: 1.150000 Total energy: -653.007656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.850682 (E_RNA) where: Base-Base interactions energy: -459.810 where: short stacking energy: -191.457 Base-Backbone interact. energy: -1.129 local terms energy: -193.911613 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -625.188758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.188758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.397958 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.547 local terms energy: -203.435818 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. 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: -622.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.151997 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -173.660 Base-Backbone interact. energy: -1.601 local terms energy: -208.180735 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -601.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263333 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -172.548 Base-Backbone interact. energy: -1.032 local terms energy: -207.467146 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -554.617431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375732 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.755 local terms energy: -169.091662 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -795.453908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.453908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.119261 (E_RNA) where: Base-Base interactions energy: -548.166 where: short stacking energy: -231.302 Base-Backbone interact. energy: -0.402 local terms energy: -247.550744 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -790.873524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.873524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.496566 (E_RNA) where: Base-Base interactions energy: -540.130 where: short stacking energy: -235.963 Base-Backbone interact. energy: -1.375 local terms energy: -250.991118 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -800.995686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.995686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.835701 (E_RNA) where: Base-Base interactions energy: -530.921 where: short stacking energy: -236.533 Base-Backbone interact. energy: -1.305 local terms energy: -270.609858 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -756.249233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.249233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.327806 (E_RNA) where: Base-Base interactions energy: -531.834 where: short stacking energy: -225.283 Base-Backbone interact. energy: -1.443 local terms energy: -226.050822 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -681.012758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.012758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.739144 (E_RNA) where: Base-Base interactions energy: -457.708 where: short stacking energy: -193.006 Base-Backbone interact. energy: -1.352 local terms energy: -223.678529 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -58.349 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -659.902353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.902353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.909056 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -203.653 Base-Backbone interact. energy: 0.439 local terms energy: -230.530219 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 1.007 (S_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: 449 Temperature: 1.200000 Total energy: -632.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756067 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -182.009 Base-Backbone interact. energy: -0.643 local terms energy: -213.781672 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -616.975817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.975817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.852979 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -190.521 Base-Backbone interact. energy: 0.412 local terms energy: -203.568882 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -602.974538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354202 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.340 local terms energy: -203.488305 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 1.380 (S_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: 449 Temperature: 1.350000 Total energy: -551.217432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.217432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527191 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -139.358 Base-Backbone interact. energy: -1.079 local terms energy: -190.780290 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.310 (S_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: 450 Temperature: 0.900000 Total energy: -797.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.732242 (E_RNA) where: Base-Base interactions energy: -538.298 where: short stacking energy: -227.779 Base-Backbone interact. energy: -1.104 local terms energy: -259.331214 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -797.882682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.882682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.886545 (E_RNA) where: Base-Base interactions energy: -536.754 where: short stacking energy: -225.340 Base-Backbone interact. energy: -0.334 local terms energy: -262.798447 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 2.004 (S_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: -777.599544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.599544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.284727 (E_RNA) where: Base-Base interactions energy: -537.676 where: short stacking energy: -220.431 Base-Backbone interact. energy: -0.594 local terms energy: -241.014110 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -768.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.967625 (E_RNA) where: Base-Base interactions energy: -518.151 where: short stacking energy: -216.462 Base-Backbone interact. energy: -0.279 local terms energy: -251.537903 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 1.732 (S_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: 450 Temperature: 1.100000 Total energy: -692.877753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.877753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.316783 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -194.247 Base-Backbone interact. energy: 0.084 local terms energy: -229.101793 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -653.349031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.349031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.156266 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -187.480 Base-Backbone interact. energy: -0.223 local terms energy: -229.001683 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -640.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.889062 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -189.834 Base-Backbone interact. energy: -1.046 local terms energy: -212.690285 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -631.126756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.126756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.889379 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -184.174 Base-Backbone interact. energy: -0.154 local terms energy: -210.815415 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -596.306023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138291 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -177.181 Base-Backbone interact. energy: -0.441 local terms energy: -198.978202 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 1.832 (S_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: 450 Temperature: 1.350000 Total energy: -583.161275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771042 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.824 local terms energy: -184.382166 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -809.673953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.673953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.785683 (E_RNA) where: Base-Base interactions energy: -557.182 where: short stacking energy: -225.423 Base-Backbone interact. energy: -1.003 local terms energy: -253.600835 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -808.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.790086 (E_RNA) where: Base-Base interactions energy: -541.857 where: short stacking energy: -232.579 Base-Backbone interact. energy: -0.321 local terms energy: -267.612416 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -776.399471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.399471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.502604 (E_RNA) where: Base-Base interactions energy: -537.206 where: short stacking energy: -213.734 Base-Backbone interact. energy: -0.460 local terms energy: -240.836877 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 2.103 (S_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: 451 Temperature: 1.050000 Total energy: -694.178391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.178391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.839646 (E_RNA) where: Base-Base interactions energy: -464.292 where: short stacking energy: -214.423 Base-Backbone interact. energy: -0.564 local terms energy: -229.983848 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -746.853891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.853891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.472551 (E_RNA) where: Base-Base interactions energy: -506.311 where: short stacking energy: -208.485 Base-Backbone interact. energy: -0.299 local terms energy: -241.862717 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: 1.619 (S_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: 451 Temperature: 1.150000 Total energy: -641.283667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.283667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.806959 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -190.562 Base-Backbone interact. energy: -0.549 local terms energy: -224.008617 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -636.774136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.774136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.615869 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -177.813 Base-Backbone interact. energy: -0.338 local terms energy: -218.090660 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -621.569273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.569273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.372094 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -168.169 Base-Backbone interact. energy: -1.489 local terms energy: -203.655033 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -586.674168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.289654 (E_RNA) where: Base-Base interactions energy: -373.350 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.298 local terms energy: -215.641233 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -567.342552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868492 (E_RNA) where: Base-Base interactions energy: -364.165 where: short stacking energy: -138.933 Base-Backbone interact. energy: 1.212 local terms energy: -204.915097 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -811.757135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.757135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.980167 (E_RNA) where: Base-Base interactions energy: -546.514 where: short stacking energy: -236.731 Base-Backbone interact. energy: 0.838 local terms energy: -267.304416 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -792.136022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.136022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.467153 (E_RNA) where: Base-Base interactions energy: -538.604 where: short stacking energy: -230.190 Base-Backbone interact. energy: -0.384 local terms energy: -255.479317 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 2.331 (S_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: 452 Temperature: 1.000000 Total energy: -808.294728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.294728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.371166 (E_RNA) where: Base-Base interactions energy: -551.393 where: short stacking energy: -235.881 Base-Backbone interact. energy: -1.220 local terms energy: -257.758183 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -700.536090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.536090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.613117 (E_RNA) where: Base-Base interactions energy: -478.790 where: short stacking energy: -214.216 Base-Backbone interact. energy: -1.593 local terms energy: -221.230428 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -761.034071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.034071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.739561 (E_RNA) where: Base-Base interactions energy: -515.509 where: short stacking energy: -219.444 Base-Backbone interact. energy: -0.826 local terms energy: -245.404397 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -641.272195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.272195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.496079 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.512 local terms energy: -215.246720 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -613.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.607124 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -163.420 Base-Backbone interact. energy: -1.726 local terms energy: -222.488579 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -615.131644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.131644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.159092 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -176.375 Base-Backbone interact. energy: -1.146 local terms energy: -190.926025 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -590.494841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959833 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -175.991 Base-Backbone interact. energy: -0.226 local terms energy: -181.084056 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -564.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193839 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -168.301 Base-Backbone interact. energy: 2.469 local terms energy: -194.706950 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -803.261564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.261564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.573519 (E_RNA) where: Base-Base interactions energy: -545.743 where: short stacking energy: -229.909 Base-Backbone interact. energy: -1.014 local terms energy: -257.817468 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -800.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.593210 (E_RNA) where: Base-Base interactions energy: -553.681 where: short stacking energy: -231.599 Base-Backbone interact. energy: -0.894 local terms energy: -248.017943 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -792.591380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.591380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.936920 (E_RNA) where: Base-Base interactions energy: -548.713 where: short stacking energy: -225.253 Base-Backbone interact. energy: -1.530 local terms energy: -242.694338 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -758.590993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.590993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.590006 (E_RNA) where: Base-Base interactions energy: -521.581 where: short stacking energy: -210.226 Base-Backbone interact. energy: -1.335 local terms energy: -237.673986 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: 1.999 (S_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: 453 Temperature: 1.100000 Total energy: -722.127554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.127554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.023447 (E_RNA) where: Base-Base interactions energy: -512.141 where: short stacking energy: -215.050 Base-Backbone interact. energy: -1.263 local terms energy: -209.618990 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -648.344855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.344855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.626326 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -200.139 Base-Backbone interact. energy: -0.563 local terms energy: -204.561080 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -624.297477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.297477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.834134 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -181.369 Base-Backbone interact. energy: -1.232 local terms energy: -205.641284 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -622.180766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.495222 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -169.943 Base-Backbone interact. energy: -1.428 local terms energy: -213.061887 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -595.493912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.493912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048497 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -175.405 Base-Backbone interact. energy: -1.118 local terms energy: -201.554965 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 2.555 (S_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: 453 Temperature: 1.350000 Total energy: -574.291304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220455 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -167.582 Base-Backbone interact. energy: -2.220 local terms energy: -187.970415 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 2.929 (S_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: 454 Temperature: 0.900000 Total energy: -805.123455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.123455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.881140 (E_RNA) where: Base-Base interactions energy: -555.612 where: short stacking energy: -242.669 Base-Backbone interact. energy: 0.529 local terms energy: -251.797502 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -805.033935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.033935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.293144 (E_RNA) where: Base-Base interactions energy: -561.082 where: short stacking energy: -239.552 Base-Backbone interact. energy: 2.118 local terms energy: -247.329309 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -766.169405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.169405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.173013 (E_RNA) where: Base-Base interactions energy: -523.428 where: short stacking energy: -222.323 Base-Backbone interact. energy: -0.226 local terms energy: -244.519369 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: 2.004 (S_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: -774.582232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.582232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.107087 (E_RNA) where: Base-Base interactions energy: -537.510 where: short stacking energy: -230.280 Base-Backbone interact. energy: -0.610 local terms energy: -236.987417 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -739.593565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.593565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.411982 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -227.351 Base-Backbone interact. energy: 1.183 local terms energy: -236.121120 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -632.264922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.264922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.871936 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.810 local terms energy: -200.536923 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 1.607 (S_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: 454 Temperature: 1.200000 Total energy: -612.326265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.647919 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -169.160 Base-Backbone interact. energy: -1.551 local terms energy: -204.933251 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -603.078512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468965 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.856 local terms energy: -210.444384 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -617.481021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.481021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.357724 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -175.966 Base-Backbone interact. energy: 1.116 local terms energy: -208.843053 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -567.845407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971458 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.803 local terms energy: -191.161461 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 3.126 (S_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: 455 Temperature: 0.900000 Total energy: -834.110076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.110076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.370829 (E_RNA) where: Base-Base interactions energy: -578.839 where: short stacking energy: -250.345 Base-Backbone interact. energy: -1.255 local terms energy: -255.276632 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -789.221515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.221515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.744535 (E_RNA) where: Base-Base interactions energy: -552.283 where: short stacking energy: -234.221 Base-Backbone interact. energy: 1.529 local terms energy: -238.989836 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -771.370506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.370506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.750458 (E_RNA) where: Base-Base interactions energy: -532.772 where: short stacking energy: -217.997 Base-Backbone interact. energy: -0.495 local terms energy: -239.482955 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 1.380 (S_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: 455 Temperature: 1.050000 Total energy: -773.946353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.946353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.018963 (E_RNA) where: Base-Base interactions energy: -525.179 where: short stacking energy: -219.029 Base-Backbone interact. energy: -0.192 local terms energy: -249.647650 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -746.817208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.817208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.058391 (E_RNA) where: Base-Base interactions energy: -507.349 where: short stacking energy: -215.958 Base-Backbone interact. energy: -0.277 local terms energy: -241.432182 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -660.476837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.476837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.198450 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -190.603 Base-Backbone interact. energy: -1.389 local terms energy: -230.519732 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -626.518350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.518350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.602365 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.102 local terms energy: -210.327967 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 1.084 (S_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: 455 Temperature: 1.250000 Total energy: -612.013880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522336 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.806 local terms energy: -217.083152 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -606.473931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113247 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -165.071 Base-Backbone interact. energy: -2.106 local terms energy: -206.567376 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -573.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402503 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.213 local terms energy: -204.267020 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 1.272 (S_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: 456 Temperature: 0.900000 Total energy: -808.873567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.873567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.700913 (E_RNA) where: Base-Base interactions energy: -546.173 where: short stacking energy: -223.929 Base-Backbone interact. energy: -1.102 local terms energy: -262.425117 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -790.183526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.183526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.641954 (E_RNA) where: Base-Base interactions energy: -535.265 where: short stacking energy: -229.767 Base-Backbone interact. energy: -0.592 local terms energy: -255.785113 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -766.939225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.939225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.362545 (E_RNA) where: Base-Base interactions energy: -530.097 where: short stacking energy: -239.152 Base-Backbone interact. energy: -0.322 local terms energy: -237.944131 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 1.423 (S_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: 456 Temperature: 1.050000 Total energy: -772.737465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.005810 (E_RNA) where: Base-Base interactions energy: -536.856 where: short stacking energy: -225.432 Base-Backbone interact. energy: 0.051 local terms energy: -237.200205 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: 1.268 (S_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: 456 Temperature: 1.100000 Total energy: -756.802465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.802465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.966187 (E_RNA) where: Base-Base interactions energy: -533.477 where: short stacking energy: -220.617 Base-Backbone interact. energy: -0.973 local terms energy: -223.516383 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -658.091291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.091291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.070392 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -192.146 Base-Backbone interact. energy: -0.973 local terms energy: -223.717598 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -620.216575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.243320 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.645 local terms energy: -202.920241 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -607.544589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314201 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.816 local terms energy: -193.599044 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -557.833783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225953 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -154.746 Base-Backbone interact. energy: 2.505 local terms energy: -176.198250 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -593.448349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078648 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.042 local terms energy: -209.674221 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 2.630 (S_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: 457 Temperature: 0.900000 Total energy: -811.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.276782 (E_RNA) where: Base-Base interactions energy: -550.985 where: short stacking energy: -231.489 Base-Backbone interact. energy: 0.734 local terms energy: -263.025284 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -815.611124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.611124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.599680 (E_RNA) where: Base-Base interactions energy: -551.673 where: short stacking energy: -233.673 Base-Backbone interact. energy: -0.405 local terms energy: -264.522482 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -763.062151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.062151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.376579 (E_RNA) where: Base-Base interactions energy: -513.616 where: short stacking energy: -211.654 Base-Backbone interact. energy: -1.027 local terms energy: -249.733743 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 1.314 (S_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: -769.979223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.979223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.070984 (E_RNA) where: Base-Base interactions energy: -520.212 where: short stacking energy: -230.563 Base-Backbone interact. energy: -0.845 local terms energy: -250.013459 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -81.356 Dist. restrs. and SS energy: 1.092 (S_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: 457 Temperature: 1.100000 Total energy: -734.928926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.388263 (E_RNA) where: Base-Base interactions energy: -497.141 where: short stacking energy: -217.947 Base-Backbone interact. energy: 1.586 local terms energy: -239.833049 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -652.172139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.172139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.116762 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -193.611 Base-Backbone interact. energy: -1.659 local terms energy: -209.864270 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -620.678585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.678585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.744412 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -193.635 Base-Backbone interact. energy: 0.161 local terms energy: -212.627277 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -624.106462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.106462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.348944 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.373 local terms energy: -208.039787 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -558.063625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333194 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.933 local terms energy: -185.516785 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -572.689863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257539 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.211 local terms energy: -187.302356 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -796.707511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.707511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.455367 (E_RNA) where: Base-Base interactions energy: -559.703 where: short stacking energy: -243.692 Base-Backbone interact. energy: -0.765 local terms energy: -236.987280 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -819.032481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.032481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.100331 (E_RNA) where: Base-Base interactions energy: -553.039 where: short stacking energy: -243.682 Base-Backbone interact. energy: -1.528 local terms energy: -265.532781 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -768.523737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.523737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.841117 (E_RNA) where: Base-Base interactions energy: -511.590 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.407 local terms energy: -256.844946 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -775.168656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.168656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.734313 (E_RNA) where: Base-Base interactions energy: -529.937 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.706 local terms energy: -246.090897 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 1.566 (S_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: 458 Temperature: 1.100000 Total energy: -747.494360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.494360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.867463 (E_RNA) where: Base-Base interactions energy: -510.559 where: short stacking energy: -217.800 Base-Backbone interact. energy: -0.216 local terms energy: -239.092712 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -633.999637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.999637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.695587 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -207.137 Base-Backbone interact. energy: -2.128 local terms energy: -200.218589 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -631.282199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.282199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.661020 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.410 local terms energy: -191.672368 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -599.844534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540084 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -166.049 Base-Backbone interact. energy: -1.328 local terms energy: -199.768519 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -538.923359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.923359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862150 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.155 local terms energy: -180.679976 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -565.176667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462750 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -164.881 Base-Backbone interact. energy: 1.358 local terms energy: -178.787777 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -807.346073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.346073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.123871 (E_RNA) where: Base-Base interactions energy: -547.765 where: short stacking energy: -236.798 Base-Backbone interact. energy: -1.234 local terms energy: -260.124469 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: 1.778 (S_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: 459 Temperature: 0.950000 Total energy: -785.187434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.187434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.901426 (E_RNA) where: Base-Base interactions energy: -535.172 where: short stacking energy: -232.488 Base-Backbone interact. energy: -0.396 local terms energy: -251.333040 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -68.563 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -767.714639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.714639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.622097 (E_RNA) where: Base-Base interactions energy: -527.832 where: short stacking energy: -219.603 Base-Backbone interact. energy: -1.044 local terms energy: -239.746282 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -770.625494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.625494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.418022 (E_RNA) where: Base-Base interactions energy: -515.339 where: short stacking energy: -226.155 Base-Backbone interact. energy: -0.333 local terms energy: -255.746734 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -736.613841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.613841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.683424 (E_RNA) where: Base-Base interactions energy: -510.601 where: short stacking energy: -214.740 Base-Backbone interact. energy: -0.493 local terms energy: -227.589926 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 2.070 (S_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: 459 Temperature: 1.150000 Total energy: -642.080827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.080827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.006525 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -179.144 Base-Backbone interact. energy: -1.246 local terms energy: -223.087719 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -643.985900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.985900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.522260 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -189.024 Base-Backbone interact. energy: -1.133 local terms energy: -203.364602 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -598.114139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656881 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -169.675 Base-Backbone interact. energy: -1.206 local terms energy: -206.599708 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -604.513342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128455 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -177.408 Base-Backbone interact. energy: -1.241 local terms energy: -208.661832 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -621.745976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.745976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.206402 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.469 local terms energy: -205.295829 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -804.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.962510 (E_RNA) where: Base-Base interactions energy: -554.352 where: short stacking energy: -241.002 Base-Backbone interact. energy: -0.365 local terms energy: -251.245742 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: 1.813 (S_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: 460 Temperature: 0.950000 Total energy: -790.038780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.038780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.616071 (E_RNA) where: Base-Base interactions energy: -545.201 where: short stacking energy: -213.846 Base-Backbone interact. energy: -0.250 local terms energy: -246.165260 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -811.219930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.219930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.037889 (E_RNA) where: Base-Base interactions energy: -561.266 where: short stacking energy: -240.332 Base-Backbone interact. energy: -0.517 local terms energy: -250.254858 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -732.928368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.928368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.545141 (E_RNA) where: Base-Base interactions energy: -503.961 where: short stacking energy: -203.477 Base-Backbone interact. energy: -0.511 local terms energy: -230.073530 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -723.590799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.590799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.068884 (E_RNA) where: Base-Base interactions energy: -496.868 where: short stacking energy: -211.813 Base-Backbone interact. energy: -0.586 local terms energy: -226.615821 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -689.859457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.859457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349805 (E_RNA) where: Base-Base interactions energy: -464.560 where: short stacking energy: -205.569 Base-Backbone interact. energy: -2.300 local terms energy: -224.490163 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -615.078712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.078712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114030 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -195.941 Base-Backbone interact. energy: -1.273 local terms energy: -204.830756 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -608.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083924 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.155 local terms energy: -202.493498 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -604.456547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156667 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.839 local terms energy: -193.832474 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -594.514800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861561 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.878 local terms energy: -198.812535 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -811.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.658528 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -237.147 Base-Backbone interact. energy: -1.132 local terms energy: -263.967086 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -806.830283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.830283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.387361 (E_RNA) where: Base-Base interactions energy: -552.213 where: short stacking energy: -245.197 Base-Backbone interact. energy: -0.038 local terms energy: -256.136361 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -765.172463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.172463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.713006 (E_RNA) where: Base-Base interactions energy: -518.780 where: short stacking energy: -222.912 Base-Backbone interact. energy: -1.066 local terms energy: -248.867356 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: 3.541 (S_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: 461 Temperature: 1.050000 Total energy: -751.464274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.464274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.770832 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -220.880 Base-Backbone interact. energy: -0.499 local terms energy: -247.835217 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -712.966329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.966329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.490686 (E_RNA) where: Base-Base interactions energy: -488.604 where: short stacking energy: -197.076 Base-Backbone interact. energy: -0.571 local terms energy: -225.315805 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -640.797558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.797558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.624188 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -185.661 Base-Backbone interact. energy: 0.560 local terms energy: -208.843912 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -610.862682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.505594 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.213 local terms energy: -199.910306 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -601.729542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633972 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -173.325 Base-Backbone interact. energy: 1.523 local terms energy: -215.813742 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -575.314907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085762 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.087 local terms energy: -189.793338 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -587.608089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878947 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -177.058 Base-Backbone interact. energy: 1.447 local terms energy: -190.299617 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -815.449715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.449715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.805512 (E_RNA) where: Base-Base interactions energy: -556.923 where: short stacking energy: -236.130 Base-Backbone interact. energy: 1.241 local terms energy: -260.123430 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -804.834475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.834475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.510552 (E_RNA) where: Base-Base interactions energy: -554.075 where: short stacking energy: -243.005 Base-Backbone interact. energy: 2.502 local terms energy: -253.937415 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -776.772721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.772721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.357609 (E_RNA) where: Base-Base interactions energy: -540.882 where: short stacking energy: -218.797 Base-Backbone interact. energy: 0.933 local terms energy: -239.408727 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -763.712304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.712304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.921593 (E_RNA) where: Base-Base interactions energy: -508.487 where: short stacking energy: -219.546 Base-Backbone interact. energy: -1.305 local terms energy: -255.129474 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -740.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.551977 (E_RNA) where: Base-Base interactions energy: -502.242 where: short stacking energy: -212.655 Base-Backbone interact. energy: -0.849 local terms energy: -239.460087 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 1.662 (S_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: 462 Temperature: 1.150000 Total energy: -642.302476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.302476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.330413 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.024 local terms energy: -219.694823 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 2.028 (S_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: 462 Temperature: 1.200000 Total energy: -631.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.969356 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -190.724 Base-Backbone interact. energy: -0.136 local terms energy: -202.248458 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -597.737989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948713 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -177.591 Base-Backbone interact. energy: 1.026 local terms energy: -188.139547 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -589.276485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027022 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.111 local terms energy: -193.149919 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -595.093871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398916 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.416 local terms energy: -199.022938 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -806.593781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.593781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.887434 (E_RNA) where: Base-Base interactions energy: -559.212 where: short stacking energy: -228.894 Base-Backbone interact. energy: -0.946 local terms energy: -247.729073 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -798.727266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.727266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.537777 (E_RNA) where: Base-Base interactions energy: -526.568 where: short stacking energy: -215.829 Base-Backbone interact. energy: -2.089 local terms energy: -270.880718 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -73.588 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -778.250977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.250977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.318787 (E_RNA) where: Base-Base interactions energy: -519.372 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.038 local terms energy: -259.909677 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -74.030 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -752.749270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.749270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.038735 (E_RNA) where: Base-Base interactions energy: -515.556 where: short stacking energy: -220.495 Base-Backbone interact. energy: 1.350 local terms energy: -238.832646 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -724.744685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.203072 (E_RNA) where: Base-Base interactions energy: -485.618 where: short stacking energy: -202.729 Base-Backbone interact. energy: -0.105 local terms energy: -240.479924 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -638.973775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.973775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.989615 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.469 local terms energy: -196.879943 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -611.159490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.661208 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -181.531 Base-Backbone interact. energy: -0.495 local terms energy: -201.510404 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -617.938371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.938371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.202198 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -186.220 Base-Backbone interact. energy: -0.473 local terms energy: -206.800657 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -601.262991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171659 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -170.114 Base-Backbone interact. energy: -4.226 local terms energy: -200.647343 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -564.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524829 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.670 local terms energy: -186.010873 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -828.878689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.878689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.311698 (E_RNA) where: Base-Base interactions energy: -580.943 where: short stacking energy: -229.580 Base-Backbone interact. energy: -0.710 local terms energy: -247.658536 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -803.409945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.409945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.560759 (E_RNA) where: Base-Base interactions energy: -558.523 where: short stacking energy: -244.635 Base-Backbone interact. energy: -0.341 local terms energy: -246.697436 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: 2.151 (S_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: 464 Temperature: 1.000000 Total energy: -794.570864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.570864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.688514 (E_RNA) where: Base-Base interactions energy: -540.470 where: short stacking energy: -232.270 Base-Backbone interact. energy: -0.953 local terms energy: -256.266350 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -760.038362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.038362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.631238 (E_RNA) where: Base-Base interactions energy: -521.327 where: short stacking energy: -230.513 Base-Backbone interact. energy: -0.961 local terms energy: -240.343838 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -742.588728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.588728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.802928 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -220.259 Base-Backbone interact. energy: -1.967 local terms energy: -232.504916 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -639.548430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.548430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.705044 (E_RNA) where: Base-Base interactions energy: -434.345 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.094 local terms energy: -206.266219 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -633.232030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.232030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.992411 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -174.985 Base-Backbone interact. energy: 0.745 local terms energy: -208.237386 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -601.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255823 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -184.173 Base-Backbone interact. energy: -0.809 local terms energy: -203.046490 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -580.176530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693222 (E_RNA) where: Base-Base interactions energy: -391.422 where: short stacking energy: -150.356 Base-Backbone interact. energy: -1.507 local terms energy: -187.763653 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -553.584092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330538 (E_RNA) where: Base-Base interactions energy: -358.232 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.972 local terms energy: -196.126675 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 1.746 (S_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: 465 Temperature: 0.900000 Total energy: -829.013568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.013568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.145747 (E_RNA) where: Base-Base interactions energy: -579.869 where: short stacking energy: -251.957 Base-Backbone interact. energy: -1.073 local terms energy: -249.203636 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -803.600098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.600098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.839345 (E_RNA) where: Base-Base interactions energy: -552.010 where: short stacking energy: -232.867 Base-Backbone interact. energy: -0.801 local terms energy: -252.028486 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -779.631541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.631541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.441548 (E_RNA) where: Base-Base interactions energy: -527.773 where: short stacking energy: -223.349 Base-Backbone interact. energy: -0.893 local terms energy: -252.775581 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -72.559 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -738.545518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.545518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.952604 (E_RNA) where: Base-Base interactions energy: -516.067 where: short stacking energy: -210.193 Base-Backbone interact. energy: -0.750 local terms energy: -224.135219 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 2.407 (S_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: 465 Temperature: 1.100000 Total energy: -738.643153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.643153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.761855 (E_RNA) where: Base-Base interactions energy: -495.157 where: short stacking energy: -212.108 Base-Backbone interact. energy: -1.234 local terms energy: -243.370327 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -637.804993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.804993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.989023 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -178.241 Base-Backbone interact. energy: -0.402 local terms energy: -208.515714 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -598.249910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256474 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.778 local terms energy: -184.033123 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -599.350561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847067 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -177.762 Base-Backbone interact. energy: -1.428 local terms energy: -203.254367 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -609.072739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375698 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -189.313 Base-Backbone interact. energy: -0.455 local terms energy: -196.843781 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -583.424311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172910 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -161.912 Base-Backbone interact. energy: 0.066 local terms energy: -182.549140 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -828.420980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.420980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.645132 (E_RNA) where: Base-Base interactions energy: -566.772 where: short stacking energy: -237.882 Base-Backbone interact. energy: -1.220 local terms energy: -260.652620 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -799.373964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.655845 (E_RNA) where: Base-Base interactions energy: -547.661 where: short stacking energy: -217.483 Base-Backbone interact. energy: 0.259 local terms energy: -253.254101 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -75.503 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -790.446528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.446528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.017586 (E_RNA) where: Base-Base interactions energy: -535.355 where: short stacking energy: -228.408 Base-Backbone interact. energy: -1.321 local terms energy: -254.341730 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -754.324962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.324962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.780827 (E_RNA) where: Base-Base interactions energy: -519.037 where: short stacking energy: -204.439 Base-Backbone interact. energy: -0.967 local terms energy: -235.776828 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -655.380191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.380191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.279891 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -186.603 Base-Backbone interact. energy: -0.078 local terms energy: -221.036609 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -704.818903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.818903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.200165 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -202.769 Base-Backbone interact. energy: 0.329 local terms energy: -226.370054 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -620.015250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.015250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.857487 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -172.157 Base-Backbone interact. energy: 1.044 local terms energy: -205.858251 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -594.082375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470964 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -179.484 Base-Backbone interact. energy: -0.038 local terms energy: -186.138209 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -619.964149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.964149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.573840 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.632 local terms energy: -191.134023 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -592.047025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325853 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -182.126 Base-Backbone interact. energy: -0.122 local terms energy: -185.321843 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -832.698450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.698450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.844365 (E_RNA) where: Base-Base interactions energy: -562.860 where: short stacking energy: -249.934 Base-Backbone interact. energy: -0.368 local terms energy: -271.616542 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -80.484 Dist. restrs. and SS energy: 2.146 (S_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: 467 Temperature: 0.950000 Total energy: -825.580218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.580218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.688963 (E_RNA) where: Base-Base interactions energy: -565.303 where: short stacking energy: -241.247 Base-Backbone interact. energy: -1.160 local terms energy: -260.225763 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -789.506338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.506338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.194492 (E_RNA) where: Base-Base interactions energy: -532.685 where: short stacking energy: -217.504 Base-Backbone interact. energy: -2.202 local terms energy: -255.306988 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -747.751740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.751740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.157655 (E_RNA) where: Base-Base interactions energy: -516.607 where: short stacking energy: -206.605 Base-Backbone interact. energy: -1.290 local terms energy: -230.260632 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -678.131831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.131831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.719756 (E_RNA) where: Base-Base interactions energy: -458.753 where: short stacking energy: -190.026 Base-Backbone interact. energy: -2.485 local terms energy: -218.482314 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -675.469916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.469916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.152774 (E_RNA) where: Base-Base interactions energy: -457.840 where: short stacking energy: -187.306 Base-Backbone interact. energy: -0.331 local terms energy: -217.982036 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -626.171574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.171574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.176322 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -177.750 Base-Backbone interact. energy: -1.824 local terms energy: -193.920766 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 2.005 (S_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: 467 Temperature: 1.250000 Total energy: -612.033454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.033454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.147232 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -190.003 Base-Backbone interact. energy: -0.375 local terms energy: -196.073961 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -596.184489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595213 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.667 local terms energy: -210.619705 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -564.270745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.032697 (E_RNA) where: Base-Base interactions energy: -379.432 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.315 local terms energy: -185.285887 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -815.696214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.696214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.892065 (E_RNA) where: Base-Base interactions energy: -549.447 where: short stacking energy: -241.296 Base-Backbone interact. energy: -0.555 local terms energy: -266.890122 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -821.965466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.965466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.841634 (E_RNA) where: Base-Base interactions energy: -560.682 where: short stacking energy: -239.207 Base-Backbone interact. energy: -0.382 local terms energy: -262.777049 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -75.579 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -780.661004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.661004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.015132 (E_RNA) where: Base-Base interactions energy: -536.370 where: short stacking energy: -211.601 Base-Backbone interact. energy: -1.741 local terms energy: -242.904226 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -763.174479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.174479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.805223 (E_RNA) where: Base-Base interactions energy: -531.474 where: short stacking energy: -225.483 Base-Backbone interact. energy: -0.376 local terms energy: -233.955370 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -71.845 Dist. restrs. and SS energy: 2.631 (S_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: 468 Temperature: 1.100000 Total energy: -702.172762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.172762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.666077 (E_RNA) where: Base-Base interactions energy: -464.673 where: short stacking energy: -192.376 Base-Backbone interact. energy: -1.025 local terms energy: -236.967680 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -667.619185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.619185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.208609 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -196.769 Base-Backbone interact. energy: -1.609 local terms energy: -225.833864 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -657.013487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.013487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.827036 (E_RNA) where: Base-Base interactions energy: -445.902 where: short stacking energy: -192.896 Base-Backbone interact. energy: -0.360 local terms energy: -212.564844 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -606.472441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265773 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.752 local terms energy: -197.361932 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -593.650319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836043 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.620 local terms energy: -198.510664 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -565.718072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.718072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026138 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.391 local terms energy: -188.650636 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 5.308 (S_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: 469 Temperature: 0.900000 Total energy: -812.582730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.783884 (E_RNA) where: Base-Base interactions energy: -551.995 where: short stacking energy: -237.851 Base-Backbone interact. energy: -0.866 local terms energy: -259.922895 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -799.408190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.408190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.216574 (E_RNA) where: Base-Base interactions energy: -545.729 where: short stacking energy: -232.798 Base-Backbone interact. energy: -0.157 local terms energy: -254.329850 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -774.355213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.355213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.827275 (E_RNA) where: Base-Base interactions energy: -526.197 where: short stacking energy: -213.765 Base-Backbone interact. energy: -0.484 local terms energy: -249.146789 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -755.983420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.983420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.227443 (E_RNA) where: Base-Base interactions energy: -520.165 where: short stacking energy: -219.754 Base-Backbone interact. energy: -1.602 local terms energy: -235.460651 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 1.244 (S_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: 469 Temperature: 1.100000 Total energy: -657.336325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.336325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.284883 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -174.476 Base-Backbone interact. energy: -2.611 local terms energy: -218.083865 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -641.324700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.324700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.282321 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -183.902 Base-Backbone interact. energy: -0.203 local terms energy: -213.636697 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 2.958 (S_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: 469 Temperature: 1.200000 Total energy: -647.581318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.581318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.033564 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -196.442 Base-Backbone interact. energy: 1.292 local terms energy: -218.467321 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -623.011903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.011903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.929042 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -191.325 Base-Backbone interact. energy: -0.082 local terms energy: -216.197286 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -587.900456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209011 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -158.241 Base-Backbone interact. energy: 2.958 local terms energy: -203.744342 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 1.309 (S_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: -584.728495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970070 (E_RNA) where: Base-Base interactions energy: -383.774 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.472 local terms energy: -202.724677 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 2.242 (S_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: 470 Temperature: 0.900000 Total energy: -818.891520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.891520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.333535 (E_RNA) where: Base-Base interactions energy: -563.953 where: short stacking energy: -240.549 Base-Backbone interact. energy: -1.052 local terms energy: -255.328169 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -801.711365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.711365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.901648 (E_RNA) where: Base-Base interactions energy: -551.856 where: short stacking energy: -234.367 Base-Backbone interact. energy: -0.838 local terms energy: -250.207646 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -756.761765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.761765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.415477 (E_RNA) where: Base-Base interactions energy: -521.839 where: short stacking energy: -211.783 Base-Backbone interact. energy: -0.067 local terms energy: -235.509529 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -742.407138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.407138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.386632 (E_RNA) where: Base-Base interactions energy: -513.166 where: short stacking energy: -216.357 Base-Backbone interact. energy: -1.145 local terms energy: -231.075988 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -645.506016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.506016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.323241 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -182.014 Base-Backbone interact. energy: 0.452 local terms energy: -204.941634 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -638.640458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.640458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.614299 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -177.476 Base-Backbone interact. energy: -0.222 local terms energy: -203.025532 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -630.983200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.983200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.713776 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -178.245 Base-Backbone interact. energy: 0.366 local terms energy: -208.111108 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -596.684028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709497 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -173.151 Base-Backbone interact. energy: -1.215 local terms energy: -192.278300 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -607.186366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440613 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -175.379 Base-Backbone interact. energy: 2.447 local terms energy: -205.660214 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -572.049887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.796648 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.691 local terms energy: -198.748899 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 3.747 (S_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: 471 Temperature: 0.900000 Total energy: -821.753686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.753686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.138499 (E_RNA) where: Base-Base interactions energy: -566.398 where: short stacking energy: -230.595 Base-Backbone interact. energy: -0.922 local terms energy: -254.818940 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -797.159472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.159472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.796735 (E_RNA) where: Base-Base interactions energy: -543.384 where: short stacking energy: -231.769 Base-Backbone interact. energy: -1.015 local terms energy: -253.397346 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -770.845760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.845760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.079895 (E_RNA) where: Base-Base interactions energy: -523.509 where: short stacking energy: -217.210 Base-Backbone interact. energy: -0.535 local terms energy: -248.035643 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -751.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.851368 (E_RNA) where: Base-Base interactions energy: -514.254 where: short stacking energy: -227.974 Base-Backbone interact. energy: -0.057 local terms energy: -239.539590 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -664.660071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.660071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.968241 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.413 local terms energy: -214.720110 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -630.859871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.859871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.534725 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -178.815 Base-Backbone interact. energy: -1.931 local terms energy: -205.494573 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -598.620149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458157 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.612 local terms energy: -188.060209 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -604.997289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.997289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.946926 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -171.275 Base-Backbone interact. energy: 0.254 local terms energy: -196.437136 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -576.963955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379782 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -166.144 Base-Backbone interact. energy: -1.594 local terms energy: -167.818408 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -572.291055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454246 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.552 local terms energy: -199.792514 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -825.342648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.342648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.653889 (E_RNA) where: Base-Base interactions energy: -569.088 where: short stacking energy: -248.229 Base-Backbone interact. energy: 0.173 local terms energy: -257.738870 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -813.855408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.855408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.172107 (E_RNA) where: Base-Base interactions energy: -555.777 where: short stacking energy: -236.805 Base-Backbone interact. energy: -0.898 local terms energy: -257.496940 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -769.464625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.464625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.588362 (E_RNA) where: Base-Base interactions energy: -528.102 where: short stacking energy: -218.234 Base-Backbone interact. energy: -0.291 local terms energy: -243.195406 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -774.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.995878 (E_RNA) where: Base-Base interactions energy: -539.488 where: short stacking energy: -227.677 Base-Backbone interact. energy: -0.997 local terms energy: -234.510467 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -681.417095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.417095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.240231 (E_RNA) where: Base-Base interactions energy: -459.826 where: short stacking energy: -205.867 Base-Backbone interact. energy: -0.463 local terms energy: -221.951588 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -648.395616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.395616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.027860 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -185.566 Base-Backbone interact. energy: -0.736 local terms energy: -217.793268 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -632.509556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.509556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.334515 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -179.690 Base-Backbone interact. energy: -1.398 local terms energy: -202.796617 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -607.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554295 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -174.507 Base-Backbone interact. energy: 0.588 local terms energy: -210.486709 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. 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: -585.418498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057397 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.044 local terms energy: -161.441926 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -592.779759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678583 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -166.739 Base-Backbone interact. energy: -2.018 local terms energy: -204.225986 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -822.732619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.732619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.039668 (E_RNA) where: Base-Base interactions energy: -557.615 where: short stacking energy: -233.944 Base-Backbone interact. energy: -1.150 local terms energy: -264.274385 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -801.794658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.794658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.152761 (E_RNA) where: Base-Base interactions energy: -541.013 where: short stacking energy: -242.102 Base-Backbone interact. energy: -0.014 local terms energy: -262.125613 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -795.163822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.163822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.249533 (E_RNA) where: Base-Base interactions energy: -549.099 where: short stacking energy: -227.478 Base-Backbone interact. energy: -2.282 local terms energy: -244.868973 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -752.356401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.356401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.207552 (E_RNA) where: Base-Base interactions energy: -521.589 where: short stacking energy: -215.565 Base-Backbone interact. energy: -0.634 local terms energy: -231.984777 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 1.851 (S_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: 473 Temperature: 1.100000 Total energy: -666.478940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.478940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.965629 (E_RNA) where: Base-Base interactions energy: -456.660 where: short stacking energy: -188.224 Base-Backbone interact. energy: -1.056 local terms energy: -210.250180 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -643.534013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.534013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.700321 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -178.842 Base-Backbone interact. energy: 0.634 local terms energy: -203.988751 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -622.411513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.411513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640934 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -186.619 Base-Backbone interact. energy: -0.616 local terms energy: -215.441426 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. 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: -628.222414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.222414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.858025 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -182.227 Base-Backbone interact. energy: -0.415 local terms energy: -199.785713 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -566.711050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434850 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -167.217 Base-Backbone interact. energy: 1.800 local terms energy: -198.341984 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -575.842764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193474 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.943 local terms energy: -197.421928 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. 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: -799.924879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.924879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.586121 (E_RNA) where: Base-Base interactions energy: -549.200 where: short stacking energy: -240.020 Base-Backbone interact. energy: 0.787 local terms energy: -252.172699 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -74.655 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -812.769967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.769967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.635178 (E_RNA) where: Base-Base interactions energy: -556.901 where: short stacking energy: -249.170 Base-Backbone interact. energy: -0.994 local terms energy: -255.740418 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -769.459042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.459042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.617209 (E_RNA) where: Base-Base interactions energy: -522.155 where: short stacking energy: -228.422 Base-Backbone interact. energy: -0.147 local terms energy: -248.315258 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -764.057765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.057765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.235236 (E_RNA) where: Base-Base interactions energy: -533.179 where: short stacking energy: -220.508 Base-Backbone interact. energy: -0.898 local terms energy: -231.158212 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -680.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.481516 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -184.182 Base-Backbone interact. energy: -1.400 local terms energy: -219.697700 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -640.380351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.380351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.295869 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -191.739 Base-Backbone interact. energy: -0.284 local terms energy: -206.800964 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -635.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.470597 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -205.120 Base-Backbone interact. energy: 0.856 local terms energy: -208.983022 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -610.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.051298 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -184.740 Base-Backbone interact. energy: 1.442 local terms energy: -195.311350 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -583.911256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875489 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -160.740 Base-Backbone interact. energy: 0.169 local terms energy: -191.651080 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -561.037560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621049 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -158.686 Base-Backbone interact. energy: -1.035 local terms energy: -176.330283 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. 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: -805.927854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.927854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.693047 (E_RNA) where: Base-Base interactions energy: -565.306 where: short stacking energy: -247.050 Base-Backbone interact. energy: -1.043 local terms energy: -240.344514 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -812.062837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.062837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.473206 (E_RNA) where: Base-Base interactions energy: -555.095 where: short stacking energy: -222.891 Base-Backbone interact. energy: -1.023 local terms energy: -257.355379 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -776.032948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.032948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.320068 (E_RNA) where: Base-Base interactions energy: -536.145 where: short stacking energy: -229.819 Base-Backbone interact. energy: -0.617 local terms energy: -239.558082 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -755.603131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.603131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.763198 (E_RNA) where: Base-Base interactions energy: -516.056 where: short stacking energy: -217.336 Base-Backbone interact. energy: -2.141 local terms energy: -238.565867 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -669.819303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.819303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.350036 (E_RNA) where: Base-Base interactions energy: -456.564 where: short stacking energy: -194.942 Base-Backbone interact. energy: -1.119 local terms energy: -212.667336 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -648.094210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.094210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.032996 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -181.776 Base-Backbone interact. energy: -1.029 local terms energy: -215.906602 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -626.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.400725 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.312 local terms energy: -211.214349 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -618.592550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.592550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.525326 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -177.208 Base-Backbone interact. energy: 1.103 local terms energy: -221.870034 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -582.991753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463370 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -176.100 Base-Backbone interact. energy: 1.585 local terms energy: -189.947806 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -574.821045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520900 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -156.528 Base-Backbone interact. energy: 0.775 local terms energy: -185.410190 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -830.870673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.870673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.824737 (E_RNA) where: Base-Base interactions energy: -576.195 where: short stacking energy: -244.600 Base-Backbone interact. energy: -1.421 local terms energy: -254.208519 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -800.033747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.317427 (E_RNA) where: Base-Base interactions energy: -555.286 where: short stacking energy: -223.450 Base-Backbone interact. energy: 3.444 local terms energy: -249.475482 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -70.271 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -763.692028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.692028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.416225 (E_RNA) where: Base-Base interactions energy: -521.478 where: short stacking energy: -237.402 Base-Backbone interact. energy: -0.224 local terms energy: -243.714496 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -774.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.007356 (E_RNA) where: Base-Base interactions energy: -524.336 where: short stacking energy: -231.093 Base-Backbone interact. energy: -1.119 local terms energy: -249.552233 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -666.735166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.735166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.232883 (E_RNA) where: Base-Base interactions energy: -449.667 where: short stacking energy: -194.142 Base-Backbone interact. energy: -0.753 local terms energy: -217.812536 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -630.655016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.655016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.487604 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.803 local terms energy: -201.354937 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -624.125487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.267357 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -187.030 Base-Backbone interact. energy: -0.995 local terms energy: -214.191142 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -612.121293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.443422 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.308 local terms energy: -205.352593 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -581.570763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140598 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.431 local terms energy: -192.762729 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -562.196680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.196680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764595 (E_RNA) where: Base-Base interactions energy: -393.427 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.161 local terms energy: -169.176824 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -834.940382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.940382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.082182 (E_RNA) where: Base-Base interactions energy: -573.556 where: short stacking energy: -244.679 Base-Backbone interact. energy: -0.502 local terms energy: -262.024525 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -802.458076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.458076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.475133 (E_RNA) where: Base-Base interactions energy: -542.426 where: short stacking energy: -222.138 Base-Backbone interact. energy: -0.889 local terms energy: -261.160748 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -774.706091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.706091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.504383 (E_RNA) where: Base-Base interactions energy: -533.946 where: short stacking energy: -234.948 Base-Backbone interact. energy: -2.361 local terms energy: -239.196888 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -782.743921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.743921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.403057 (E_RNA) where: Base-Base interactions energy: -541.702 where: short stacking energy: -237.659 Base-Backbone interact. energy: -0.034 local terms energy: -242.667542 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -698.669385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.580719 (E_RNA) where: Base-Base interactions energy: -476.581 where: short stacking energy: -203.087 Base-Backbone interact. energy: -1.525 local terms energy: -221.474576 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -639.239889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.239889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.731730 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -178.491 Base-Backbone interact. energy: 0.162 local terms energy: -216.589202 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -628.780196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.780196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.420246 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -185.921 Base-Backbone interact. energy: 3.267 local terms energy: -185.216061 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -609.356432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775415 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.358 local terms energy: -213.496041 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -579.691345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039621 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -161.018 Base-Backbone interact. energy: 1.630 local terms energy: -195.462373 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -569.859650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.607661 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.752 local terms energy: -175.268861 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.748 (S_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: 478 Temperature: 0.900000 Total energy: -814.492510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.492510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.835552 (E_RNA) where: Base-Base interactions energy: -552.693 where: short stacking energy: -242.274 Base-Backbone interact. energy: -0.009 local terms energy: -263.132812 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -823.319502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.319502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.861210 (E_RNA) where: Base-Base interactions energy: -560.912 where: short stacking energy: -246.021 Base-Backbone interact. energy: -1.033 local terms energy: -262.916861 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -771.970908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.970908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.947116 (E_RNA) where: Base-Base interactions energy: -533.400 where: short stacking energy: -221.576 Base-Backbone interact. energy: -0.393 local terms energy: -240.153978 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -757.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.389668 (E_RNA) where: Base-Base interactions energy: -531.454 where: short stacking energy: -214.067 Base-Backbone interact. energy: -0.521 local terms energy: -227.414759 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -686.819801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.819801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.772995 (E_RNA) where: Base-Base interactions energy: -470.068 where: short stacking energy: -193.997 Base-Backbone interact. energy: -0.019 local terms energy: -217.686634 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -57.215 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -637.925643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.925643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.000535 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -178.602 Base-Backbone interact. energy: -1.720 local terms energy: -215.817554 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -621.351575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.351575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.256413 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -188.220 Base-Backbone interact. energy: -1.211 local terms energy: -191.035681 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -621.183664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.183664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.925037 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -188.910 Base-Backbone interact. energy: -0.293 local terms energy: -206.977950 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -587.564430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177829 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -166.968 Base-Backbone interact. energy: -1.130 local terms energy: -188.478320 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -591.306049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.306049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929786 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -179.224 Base-Backbone interact. energy: -0.600 local terms energy: -180.065489 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 1.624 (S_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: 479 Temperature: 0.900000 Total energy: -811.362579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.362579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.249913 (E_RNA) where: Base-Base interactions energy: -554.519 where: short stacking energy: -250.450 Base-Backbone interact. energy: -2.085 local terms energy: -255.645611 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -810.664850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.664850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.691996 (E_RNA) where: Base-Base interactions energy: -540.673 where: short stacking energy: -228.210 Base-Backbone interact. energy: -0.619 local terms energy: -270.400493 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -788.663913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.663913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.501604 (E_RNA) where: Base-Base interactions energy: -537.410 where: short stacking energy: -220.112 Base-Backbone interact. energy: -1.417 local terms energy: -251.674919 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -750.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338499 (E_RNA) where: Base-Base interactions energy: -512.538 where: short stacking energy: -229.676 Base-Backbone interact. energy: -0.201 local terms energy: -238.599788 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -69.148 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -723.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.204463 (E_RNA) where: Base-Base interactions energy: -495.558 where: short stacking energy: -195.917 Base-Backbone interact. energy: -1.039 local terms energy: -229.607448 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 3.045 (S_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: 479 Temperature: 1.150000 Total energy: -638.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.637679 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -182.507 Base-Backbone interact. energy: -1.109 local terms energy: -202.130088 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -630.583886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.583886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.851990 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -193.276 Base-Backbone interact. energy: -1.852 local terms energy: -196.710750 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -604.635130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951881 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.319 local terms energy: -201.527678 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -588.095468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138635 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -153.270 Base-Backbone interact. energy: -1.728 local terms energy: -200.212756 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -592.377432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720806 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -169.410 Base-Backbone interact. energy: 0.265 local terms energy: -187.029761 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -834.830574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.830574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.694424 (E_RNA) where: Base-Base interactions energy: -566.065 where: short stacking energy: -247.112 Base-Backbone interact. energy: -0.823 local terms energy: -268.805727 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -815.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.475045 (E_RNA) where: Base-Base interactions energy: -567.944 where: short stacking energy: -239.717 Base-Backbone interact. energy: 0.102 local terms energy: -249.633530 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -764.755397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.755397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.287304 (E_RNA) where: Base-Base interactions energy: -537.135 where: short stacking energy: -227.021 Base-Backbone interact. energy: -0.121 local terms energy: -229.031474 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 1.532 (S_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: 480 Temperature: 1.050000 Total energy: -768.700845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.700845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.391256 (E_RNA) where: Base-Base interactions energy: -520.108 where: short stacking energy: -222.826 Base-Backbone interact. energy: -0.575 local terms energy: -248.708314 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -641.503885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.503885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.249466 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -192.400 Base-Backbone interact. energy: -0.334 local terms energy: -206.045853 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -617.793835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.793835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.285739 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.915 local terms energy: -200.195128 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -622.054753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.054753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340172 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -186.692 Base-Backbone interact. energy: -0.521 local terms energy: -207.446257 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -615.378694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.378694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015128 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.462 local terms energy: -213.416378 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -602.547695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.547695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778179 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -167.897 Base-Backbone interact. energy: -1.191 local terms energy: -206.979400 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -583.153342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999693 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -166.015 Base-Backbone interact. energy: -1.382 local terms energy: -200.800699 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -826.802687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.802687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.582369 (E_RNA) where: Base-Base interactions energy: -566.328 where: short stacking energy: -241.028 Base-Backbone interact. energy: -0.606 local terms energy: -260.648526 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -765.554680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.554680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.039776 (E_RNA) where: Base-Base interactions energy: -520.628 where: short stacking energy: -227.366 Base-Backbone interact. energy: -0.476 local terms energy: -245.936356 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: 1.485 (S_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: 481 Temperature: 1.000000 Total energy: -798.580802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.580802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.992287 (E_RNA) where: Base-Base interactions energy: -548.415 where: short stacking energy: -226.775 Base-Backbone interact. energy: -0.045 local terms energy: -252.531709 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 2.411 (S_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: 481 Temperature: 1.050000 Total energy: -770.973552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.565478 (E_RNA) where: Base-Base interactions energy: -513.623 where: short stacking energy: -205.405 Base-Backbone interact. energy: -0.601 local terms energy: -258.341390 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -703.933630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.933630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.671863 (E_RNA) where: Base-Base interactions energy: -473.865 where: short stacking energy: -197.688 Base-Backbone interact. energy: -0.416 local terms energy: -231.390671 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -657.660864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.660864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.265009 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -182.385 Base-Backbone interact. energy: -0.121 local terms energy: -212.087129 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -637.374950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.374950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.403640 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -177.067 Base-Backbone interact. energy: 5.145 local terms energy: -207.459708 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -621.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.443461 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.573 local terms energy: -206.340090 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -591.790815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338379 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.821 local terms energy: -192.049076 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -570.008433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446690 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -152.218 Base-Backbone interact. energy: -1.092 local terms energy: -185.818804 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -820.975032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.975032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.716662 (E_RNA) where: Base-Base interactions energy: -570.697 where: short stacking energy: -243.423 Base-Backbone interact. energy: -0.645 local terms energy: -250.374407 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -804.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.586339 (E_RNA) where: Base-Base interactions energy: -542.244 where: short stacking energy: -237.530 Base-Backbone interact. energy: -3.840 local terms energy: -259.501927 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -787.732731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.732731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.701533 (E_RNA) where: Base-Base interactions energy: -543.482 where: short stacking energy: -222.058 Base-Backbone interact. energy: 0.170 local terms energy: -247.390243 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 2.969 (S_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: 482 Temperature: 1.050000 Total energy: -772.958087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.958087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.906754 (E_RNA) where: Base-Base interactions energy: -534.513 where: short stacking energy: -218.214 Base-Backbone interact. energy: -0.062 local terms energy: -239.331872 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -692.162271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.162271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.725658 (E_RNA) where: Base-Base interactions energy: -465.579 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.629 local terms energy: -227.517997 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 1.563 (S_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: 482 Temperature: 1.150000 Total energy: -649.443237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.443237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.085950 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -177.103 Base-Backbone interact. energy: -1.145 local terms energy: -206.943281 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -634.497888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.497888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.979684 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -189.071 Base-Backbone interact. energy: -1.212 local terms energy: -194.580452 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -608.429442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775358 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -174.885 Base-Backbone interact. energy: 1.391 local terms energy: -196.829161 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -619.569285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.569285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.559144 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -173.441 Base-Backbone interact. energy: -1.084 local terms energy: -213.400278 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -581.376272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437135 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -178.995 Base-Backbone interact. energy: -0.792 local terms energy: -183.382095 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -812.300506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.300506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.490129 (E_RNA) where: Base-Base interactions energy: -541.465 where: short stacking energy: -219.123 Base-Backbone interact. energy: -1.202 local terms energy: -270.823929 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -785.586993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.586993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.288814 (E_RNA) where: Base-Base interactions energy: -539.402 where: short stacking energy: -236.189 Base-Backbone interact. energy: -0.760 local terms energy: -246.126814 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -777.453868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.453868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.963944 (E_RNA) where: Base-Base interactions energy: -531.753 where: short stacking energy: -231.802 Base-Backbone interact. energy: -1.494 local terms energy: -245.716429 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -771.037290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.037290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.606439 (E_RNA) where: Base-Base interactions energy: -513.751 where: short stacking energy: -222.129 Base-Backbone interact. energy: -1.219 local terms energy: -256.636140 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -680.792210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.415934 (E_RNA) where: Base-Base interactions energy: -457.088 where: short stacking energy: -199.592 Base-Backbone interact. energy: 1.329 local terms energy: -226.657275 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 1.624 (S_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: 483 Temperature: 1.150000 Total energy: -650.814274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.814274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.264955 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.457 local terms energy: -227.062695 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -621.717754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.717754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.964917 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.441 local terms energy: -201.866367 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -585.891084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542387 (E_RNA) where: Base-Base interactions energy: -387.954 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.631 local terms energy: -198.957681 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -589.171919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406263 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -176.133 Base-Backbone interact. energy: -1.218 local terms energy: -186.113302 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -576.767925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.767925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522100 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -167.828 Base-Backbone interact. energy: 0.212 local terms energy: -172.623994 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -821.926084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.926084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.303002 (E_RNA) where: Base-Base interactions energy: -549.102 where: short stacking energy: -240.808 Base-Backbone interact. energy: -1.158 local terms energy: -272.042787 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -76.259 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -792.909221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.909221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.631124 (E_RNA) where: Base-Base interactions energy: -542.250 where: short stacking energy: -239.041 Base-Backbone interact. energy: -1.271 local terms energy: -250.110596 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -77.628 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -787.496181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.291274 (E_RNA) where: Base-Base interactions energy: -531.018 where: short stacking energy: -216.103 Base-Backbone interact. energy: -0.206 local terms energy: -259.067907 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -73.197 Dist. restrs. and SS energy: 2.795 (S_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: 484 Temperature: 1.050000 Total energy: -770.535932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.535932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.293554 (E_RNA) where: Base-Base interactions energy: -530.140 where: short stacking energy: -225.108 Base-Backbone interact. energy: -1.098 local terms energy: -241.055821 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. 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: -662.214273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.214273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.566378 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -206.682 Base-Backbone interact. energy: -0.554 local terms energy: -231.851387 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -644.603490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.603490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.394614 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -212.286 Base-Backbone interact. energy: 3.080 local terms energy: -218.124403 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 1.791 (S_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: 484 Temperature: 1.200000 Total energy: -618.677215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.677215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.500048 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -164.852 Base-Backbone interact. energy: 3.320 local terms energy: -224.466352 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -601.425722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832537 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -170.508 Base-Backbone interact. energy: 1.099 local terms energy: -205.490256 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -601.857706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763250 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -168.460 Base-Backbone interact. energy: 2.523 local terms energy: -199.599496 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -564.469949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.469949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681531 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.923 local terms energy: -192.535373 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. 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: -828.134015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.134015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.671436 (E_RNA) where: Base-Base interactions energy: -577.668 where: short stacking energy: -251.264 Base-Backbone interact. energy: -0.489 local terms energy: -250.514959 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -78.967 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -796.667765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.667765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.162716 (E_RNA) where: Base-Base interactions energy: -550.231 where: short stacking energy: -227.149 Base-Backbone interact. energy: -0.113 local terms energy: -246.818987 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -782.010500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.010500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.691574 (E_RNA) where: Base-Base interactions energy: -528.838 where: short stacking energy: -225.040 Base-Backbone interact. energy: -1.563 local terms energy: -253.290752 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -769.927413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.927413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.895631 (E_RNA) where: Base-Base interactions energy: -534.170 where: short stacking energy: -228.014 Base-Backbone interact. energy: -0.427 local terms energy: -237.298838 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. 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: -664.750807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.750807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.555462 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -189.715 Base-Backbone interact. energy: 2.165 local terms energy: -224.998830 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 3.805 (S_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: 485 Temperature: 1.150000 Total energy: -645.739347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.739347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.159055 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -187.038 Base-Backbone interact. energy: -0.565 local terms energy: -217.412540 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -637.855827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.855827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.722718 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -180.557 Base-Backbone interact. energy: -1.256 local terms energy: -212.227339 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -608.787537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.787537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875008 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -169.899 Base-Backbone interact. energy: 0.495 local terms energy: -193.192018 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -588.391433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.931823 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.227 local terms energy: -199.024074 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -577.370906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812264 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.376 local terms energy: -198.584602 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -803.589761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.589761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.676530 (E_RNA) where: Base-Base interactions energy: -546.200 where: short stacking energy: -228.811 Base-Backbone interact. energy: 0.020 local terms energy: -259.496895 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -804.465896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.465896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.299901 (E_RNA) where: Base-Base interactions energy: -558.044 where: short stacking energy: -226.582 Base-Backbone interact. energy: -1.053 local terms energy: -246.202673 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -779.221529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.221529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.566017 (E_RNA) where: Base-Base interactions energy: -531.919 where: short stacking energy: -222.555 Base-Backbone interact. energy: -1.003 local terms energy: -248.644071 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 2.344 (S_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: 486 Temperature: 1.050000 Total energy: -767.790508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.790508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.093311 (E_RNA) where: Base-Base interactions energy: -528.412 where: short stacking energy: -207.125 Base-Backbone interact. energy: 0.059 local terms energy: -240.739724 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -668.532973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.532973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.873801 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -186.633 Base-Backbone interact. energy: -0.639 local terms energy: -223.880232 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -637.510825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.510825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.134583 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -194.071 Base-Backbone interact. energy: -2.042 local terms energy: -209.707144 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -612.141300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.141300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835194 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.570 local terms energy: -208.923653 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -609.682890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.576544 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -181.985 Base-Backbone interact. energy: 0.271 local terms energy: -189.611179 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -583.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223914 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -156.580 Base-Backbone interact. energy: -1.367 local terms energy: -188.786698 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -569.253535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822951 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.022 local terms energy: -181.859696 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -813.025464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.025464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.461662 (E_RNA) where: Base-Base interactions energy: -545.847 where: short stacking energy: -238.950 Base-Backbone interact. energy: -1.081 local terms energy: -268.534012 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -821.314377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.314377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.658576 (E_RNA) where: Base-Base interactions energy: -552.472 where: short stacking energy: -243.176 Base-Backbone interact. energy: -1.262 local terms energy: -267.924221 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -765.403403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.403403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.169589 (E_RNA) where: Base-Base interactions energy: -528.343 where: short stacking energy: -223.370 Base-Backbone interact. energy: 0.426 local terms energy: -239.252964 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -776.734763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.734763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.542201 (E_RNA) where: Base-Base interactions energy: -522.810 where: short stacking energy: -216.376 Base-Backbone interact. energy: -0.584 local terms energy: -254.147741 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -673.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.332961 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -207.403 Base-Backbone interact. energy: -1.754 local terms energy: -223.750909 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 1.668 (S_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: 487 Temperature: 1.150000 Total energy: -635.173292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.173292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.628312 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -180.285 Base-Backbone interact. energy: -1.294 local terms energy: -201.496920 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -618.858807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.858807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.695474 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -177.135 Base-Backbone interact. energy: 0.713 local terms energy: -202.851831 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -621.845194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.845194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.610823 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -189.250 Base-Backbone interact. energy: -0.546 local terms energy: -188.552320 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -605.438570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233363 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.482 local terms energy: -209.538986 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -605.067959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.406329 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.357 local terms energy: -209.899776 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -832.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.419142 (E_RNA) where: Base-Base interactions energy: -583.964 where: short stacking energy: -253.135 Base-Backbone interact. energy: -0.518 local terms energy: -247.936848 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -79.766 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -812.957156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.957156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.628145 (E_RNA) where: Base-Base interactions energy: -554.647 where: short stacking energy: -231.145 Base-Backbone interact. energy: -0.934 local terms energy: -259.047414 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -787.972310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.972310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.212027 (E_RNA) where: Base-Base interactions energy: -541.243 where: short stacking energy: -236.331 Base-Backbone interact. energy: -0.801 local terms energy: -246.168445 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -70.648 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -789.115472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.115472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.723108 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -214.914 Base-Backbone interact. energy: -1.000 local terms energy: -260.234692 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. 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: -683.928052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.928052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.385281 (E_RNA) where: Base-Base interactions energy: -463.941 where: short stacking energy: -194.961 Base-Backbone interact. energy: -0.273 local terms energy: -220.171488 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -652.267742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.267742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.834939 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -199.043 Base-Backbone interact. energy: 0.278 local terms energy: -221.994408 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 1.567 (S_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: 488 Temperature: 1.200000 Total energy: -619.919350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.919350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.931398 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.364 local terms energy: -207.856907 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -599.941919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352568 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -183.540 Base-Backbone interact. energy: 2.168 local terms energy: -181.170929 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -579.609387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036529 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -181.310 Base-Backbone interact. energy: 2.099 local terms energy: -182.967594 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -573.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803277 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.638 local terms energy: -177.859169 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -849.006794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.006794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.509962 (E_RNA) where: Base-Base interactions energy: -590.106 where: short stacking energy: -249.586 Base-Backbone interact. energy: -0.416 local terms energy: -259.987762 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: 1.503 (S_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: 489 Temperature: 0.950000 Total energy: -797.943825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.943825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.563042 (E_RNA) where: Base-Base interactions energy: -545.957 where: short stacking energy: -233.618 Base-Backbone interact. energy: -0.182 local terms energy: -252.423387 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -786.300990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.300990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.296797 (E_RNA) where: Base-Base interactions energy: -547.039 where: short stacking energy: -221.907 Base-Backbone interact. energy: -0.636 local terms energy: -240.621651 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 1.996 (S_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: 489 Temperature: 1.050000 Total energy: -760.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.128720 (E_RNA) where: Base-Base interactions energy: -526.885 where: short stacking energy: -220.078 Base-Backbone interact. energy: 0.150 local terms energy: -235.393465 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. 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: -652.515852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.515852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.969999 (E_RNA) where: Base-Base interactions energy: -459.252 where: short stacking energy: -200.657 Base-Backbone interact. energy: 0.689 local terms energy: -195.406786 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -635.037998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.037998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.574042 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -182.099 Base-Backbone interact. energy: -0.351 local terms energy: -229.239951 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -635.927706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.927706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.332792 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.691 local terms energy: -217.589311 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. 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: -609.672310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527484 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -181.501 Base-Backbone interact. energy: -1.783 local terms energy: -205.924395 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -602.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662109 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.386 local terms energy: -198.709295 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 3.379 (S_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: 489 Temperature: 1.350000 Total energy: -576.035191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941557 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.992 local terms energy: -206.498803 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 3.906 (S_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: 490 Temperature: 0.900000 Total energy: -795.044885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.044885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.170117 (E_RNA) where: Base-Base interactions energy: -547.490 where: short stacking energy: -226.991 Base-Backbone interact. energy: -1.993 local terms energy: -246.687073 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -805.437344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.437344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.106140 (E_RNA) where: Base-Base interactions energy: -565.388 where: short stacking energy: -234.391 Base-Backbone interact. energy: -0.458 local terms energy: -240.259787 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -779.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.972369 (E_RNA) where: Base-Base interactions energy: -532.448 where: short stacking energy: -227.589 Base-Backbone interact. energy: -1.227 local terms energy: -246.297919 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -793.453043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.453043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.903251 (E_RNA) where: Base-Base interactions energy: -538.272 where: short stacking energy: -234.884 Base-Backbone interact. energy: -2.498 local terms energy: -254.133087 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -652.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.944037 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -184.057 Base-Backbone interact. energy: -1.298 local terms energy: -228.003035 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -656.959013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.959013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.585069 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -195.356 Base-Backbone interact. energy: -0.304 local terms energy: -225.776906 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -631.294311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.294311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.848569 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.002 local terms energy: -230.459792 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -628.688048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.688048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.078945 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -182.277 Base-Backbone interact. energy: -1.127 local terms energy: -210.212201 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -561.639136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826057 (E_RNA) where: Base-Base interactions energy: -385.673 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.667 local terms energy: -176.486271 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -571.517901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743436 (E_RNA) where: Base-Base interactions energy: -373.690 where: short stacking energy: -152.849 Base-Backbone interact. energy: 1.547 local terms energy: -200.599505 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -812.239982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.239982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.395229 (E_RNA) where: Base-Base interactions energy: -558.860 where: short stacking energy: -243.939 Base-Backbone interact. energy: -0.136 local terms energy: -254.399586 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -830.038979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.038979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.285259 (E_RNA) where: Base-Base interactions energy: -582.783 where: short stacking energy: -240.393 Base-Backbone interact. energy: -0.398 local terms energy: -248.103898 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -80.549 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -780.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.431933 (E_RNA) where: Base-Base interactions energy: -528.870 where: short stacking energy: -218.144 Base-Backbone interact. energy: -0.722 local terms energy: -251.839682 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -775.663104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.663104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.722993 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -227.030 Base-Backbone interact. energy: -1.179 local terms energy: -251.055741 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -76.288 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. 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: -653.696424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.696424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.962467 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -187.848 Base-Backbone interact. energy: -0.080 local terms energy: -221.347101 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -653.723023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.723023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.869609 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -191.609 Base-Backbone interact. energy: 0.236 local terms energy: -228.085495 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -611.866712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.866712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434463 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -174.978 Base-Backbone interact. energy: -2.247 local terms energy: -199.877016 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -612.175005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525658 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -181.333 Base-Backbone interact. energy: -1.222 local terms energy: -190.527888 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -606.470792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477461 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -183.753 Base-Backbone interact. energy: 0.951 local terms energy: -187.383527 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 2.007 (S_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: 491 Temperature: 1.350000 Total energy: -574.491554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592544 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -155.257 Base-Backbone interact. energy: 0.484 local terms energy: -179.595457 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -840.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.650141 (E_RNA) where: Base-Base interactions energy: -577.856 where: short stacking energy: -244.852 Base-Backbone interact. energy: -0.451 local terms energy: -265.342993 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: 2.839 (S_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: 492 Temperature: 0.950000 Total energy: -802.549329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.549329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.666833 (E_RNA) where: Base-Base interactions energy: -547.084 where: short stacking energy: -227.918 Base-Backbone interact. energy: -1.320 local terms energy: -256.263081 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -797.423149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.423149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.151848 (E_RNA) where: Base-Base interactions energy: -541.534 where: short stacking energy: -226.669 Base-Backbone interact. energy: 0.666 local terms energy: -258.283626 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -767.048891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.048891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.146799 (E_RNA) where: Base-Base interactions energy: -516.273 where: short stacking energy: -222.318 Base-Backbone interact. energy: -2.733 local terms energy: -249.140802 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -652.870156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.870156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.947492 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -183.792 Base-Backbone interact. energy: -0.095 local terms energy: -217.756443 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -626.916818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.916818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.815894 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -181.220 Base-Backbone interact. energy: 2.063 local terms energy: -219.975320 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -612.104435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.104435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.019771 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -167.587 Base-Backbone interact. energy: -1.994 local terms energy: -200.093923 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -616.179272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.179272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.703465 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -170.507 Base-Backbone interact. energy: 0.815 local terms energy: -183.524616 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -595.047348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476966 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -164.836 Base-Backbone interact. energy: 0.765 local terms energy: -184.321269 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -571.704037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586321 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.161 local terms energy: -199.880485 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -846.346018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.346018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.871989 (E_RNA) where: Base-Base interactions energy: -583.425 where: short stacking energy: -257.095 Base-Backbone interact. energy: -0.045 local terms energy: -263.402585 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -812.968818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.968818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.915761 (E_RNA) where: Base-Base interactions energy: -560.422 where: short stacking energy: -243.395 Base-Backbone interact. energy: -0.505 local terms energy: -254.987825 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 2.947 (S_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: 493 Temperature: 1.000000 Total energy: -776.745669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.745669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.271992 (E_RNA) where: Base-Base interactions energy: -534.597 where: short stacking energy: -218.821 Base-Backbone interact. energy: -0.222 local terms energy: -242.452926 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -774.191675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.191675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.179241 (E_RNA) where: Base-Base interactions energy: -525.315 where: short stacking energy: -225.055 Base-Backbone interact. energy: -0.757 local terms energy: -250.107137 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. 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: -675.841232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.841232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.178496 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -194.806 Base-Backbone interact. energy: 4.086 local terms energy: -234.544558 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 2.337 (S_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: 493 Temperature: 1.150000 Total energy: -635.898199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.898199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.052956 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -176.042 Base-Backbone interact. energy: -1.245 local terms energy: -217.060556 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -622.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.247816 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -178.963 Base-Backbone interact. energy: 2.618 local terms energy: -219.400197 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 2.483 (S_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: 493 Temperature: 1.250000 Total energy: -590.760926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214959 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -168.021 Base-Backbone interact. energy: 0.017 local terms energy: -179.796055 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -593.787459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508367 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.272 local terms energy: -183.044313 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -598.294487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789338 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -178.097 Base-Backbone interact. energy: -1.166 local terms energy: -202.606432 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -827.339545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.339545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.054338 (E_RNA) where: Base-Base interactions energy: -559.466 where: short stacking energy: -240.586 Base-Backbone interact. energy: -1.417 local terms energy: -268.170875 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -819.312691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.312691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.556145 (E_RNA) where: Base-Base interactions energy: -566.334 where: short stacking energy: -237.765 Base-Backbone interact. energy: -2.291 local terms energy: -250.931741 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -780.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.436877 (E_RNA) where: Base-Base interactions energy: -539.970 where: short stacking energy: -226.965 Base-Backbone interact. energy: 0.389 local terms energy: -241.855333 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -749.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.694138 (E_RNA) where: Base-Base interactions energy: -516.816 where: short stacking energy: -217.062 Base-Backbone interact. energy: -0.285 local terms energy: -233.592499 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -688.053546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.053546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.940321 (E_RNA) where: Base-Base interactions energy: -469.591 where: short stacking energy: -212.322 Base-Backbone interact. energy: -0.225 local terms energy: -220.124309 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -642.678300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.678300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.672971 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -187.236 Base-Backbone interact. energy: -0.586 local terms energy: -213.141890 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -625.771475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.771475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.586880 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -184.663 Base-Backbone interact. energy: 0.239 local terms energy: -201.495497 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -598.653221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.653221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792799 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.299 local terms energy: -201.335551 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -606.913098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472888 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -174.809 Base-Backbone interact. energy: -1.299 local terms energy: -203.843889 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -586.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960933 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.294 local terms energy: -209.380633 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Seq1-172079a9_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -825.745035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.745035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.289611 (E_RNA) where: Base-Base interactions energy: -557.201 where: short stacking energy: -242.506 Base-Backbone interact. energy: -0.354 local terms energy: -269.734658 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -80.202 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -792.117891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.117891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.578773 (E_RNA) where: Base-Base interactions energy: -545.144 where: short stacking energy: -226.346 Base-Backbone interact. energy: -1.642 local terms energy: -246.792949 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -790.227002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.227002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.795221 (E_RNA) where: Base-Base interactions energy: -543.914 where: short stacking energy: -226.426 Base-Backbone interact. energy: 0.933 local terms energy: -248.813604 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 1.568 (S_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: 495 Temperature: 1.050000 Total energy: -729.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.958472 (E_RNA) where: Base-Base interactions energy: -501.182 where: short stacking energy: -213.154 Base-Backbone interact. energy: 0.057 local terms energy: -229.833752 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -682.107137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.107137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.860090 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -196.092 Base-Backbone interact. energy: -1.967 local terms energy: -238.506608 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -649.214971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.214971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.343249 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.220 local terms energy: -217.944983 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -624.604084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.604084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.111545 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.830 local terms energy: -191.175151 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -612.670961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.670961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543875 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -192.775 Base-Backbone interact. energy: -1.127 local terms energy: -193.685270 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -591.969620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640120 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -166.112 Base-Backbone interact. energy: 0.163 local terms energy: -200.194480 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -568.052143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174414 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.885 local terms energy: -184.843969 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -822.399083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.399083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.273081 (E_RNA) where: Base-Base interactions energy: -563.273 where: short stacking energy: -236.542 Base-Backbone interact. energy: 0.855 local terms energy: -260.854919 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -832.140710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.140710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.199003 (E_RNA) where: Base-Base interactions energy: -587.943 where: short stacking energy: -245.709 Base-Backbone interact. energy: -0.790 local terms energy: -245.465343 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: 2.058 (S_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: 496 Temperature: 1.000000 Total energy: -726.062393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.062393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.425487 (E_RNA) where: Base-Base interactions energy: -500.467 where: short stacking energy: -217.995 Base-Backbone interact. energy: 2.076 local terms energy: -229.035025 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -780.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.646445 (E_RNA) where: Base-Base interactions energy: -523.778 where: short stacking energy: -206.791 Base-Backbone interact. energy: -1.190 local terms energy: -256.678420 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -689.145332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.145332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.474979 (E_RNA) where: Base-Base interactions energy: -473.651 where: short stacking energy: -205.257 Base-Backbone interact. energy: 0.344 local terms energy: -217.167533 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -638.672874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.672874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.484112 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.085 local terms energy: -213.091767 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -634.495249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.495249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.196877 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -171.652 Base-Backbone interact. energy: -1.422 local terms energy: -213.771999 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -612.151129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.604346 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.658 local terms energy: -184.540991 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -573.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703385 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.790 local terms energy: -168.618416 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -594.667281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952018 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.626 local terms energy: -197.697238 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -810.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.173073 (E_RNA) where: Base-Base interactions energy: -569.569 where: short stacking energy: -238.343 Base-Backbone interact. energy: -0.060 local terms energy: -241.544551 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -791.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.685930 (E_RNA) where: Base-Base interactions energy: -538.428 where: short stacking energy: -230.681 Base-Backbone interact. energy: -0.225 local terms energy: -255.033353 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -753.018441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.018441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.755905 (E_RNA) where: Base-Base interactions energy: -501.108 where: short stacking energy: -240.262 Base-Backbone interact. energy: -0.243 local terms energy: -253.405364 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -763.761088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.761088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.401755 (E_RNA) where: Base-Base interactions energy: -539.129 where: short stacking energy: -218.871 Base-Backbone interact. energy: -0.632 local terms energy: -225.641405 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -671.393513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.393513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.191685 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -202.422 Base-Backbone interact. energy: -1.915 local terms energy: -224.245623 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -630.650616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.650616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.302979 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -178.651 Base-Backbone interact. energy: -0.154 local terms energy: -215.036340 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -625.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081586 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -180.412 Base-Backbone interact. energy: -0.926 local terms energy: -221.513025 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -628.037924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.037924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.309657 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -172.438 Base-Backbone interact. energy: -1.093 local terms energy: -209.868045 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -568.817125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666710 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.542 local terms energy: -196.938156 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -591.693703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417359 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.034 local terms energy: -193.836029 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -820.474039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.474039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.737796 (E_RNA) where: Base-Base interactions energy: -574.051 where: short stacking energy: -244.572 Base-Backbone interact. energy: -0.019 local terms energy: -246.668123 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -782.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.600999 (E_RNA) where: Base-Base interactions energy: -526.394 where: short stacking energy: -233.596 Base-Backbone interact. energy: 1.975 local terms energy: -259.182479 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -753.318314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.318314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.888061 (E_RNA) where: Base-Base interactions energy: -491.086 where: short stacking energy: -224.594 Base-Backbone interact. energy: -0.865 local terms energy: -262.937067 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -786.618770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.618770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.324419 (E_RNA) where: Base-Base interactions energy: -545.398 where: short stacking energy: -228.031 Base-Backbone interact. energy: -0.646 local terms energy: -241.279927 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -674.432943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.432943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.366758 (E_RNA) where: Base-Base interactions energy: -467.010 where: short stacking energy: -199.393 Base-Backbone interact. energy: 1.688 local terms energy: -210.045167 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -661.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.950155 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -185.586 Base-Backbone interact. energy: 2.378 local terms energy: -210.081500 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -630.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.591243 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -184.306 Base-Backbone interact. energy: -1.566 local terms energy: -199.676261 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. 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: -601.062163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.349821 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -170.056 Base-Backbone interact. energy: -1.510 local terms energy: -207.656663 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -584.448099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782010 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -174.377 Base-Backbone interact. energy: 1.835 local terms energy: -196.700885 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -587.260180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706313 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -160.857 Base-Backbone interact. energy: 0.372 local terms energy: -185.902175 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -824.306042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.306042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.120212 (E_RNA) where: Base-Base interactions energy: -558.336 where: short stacking energy: -231.472 Base-Backbone interact. energy: -0.479 local terms energy: -266.305417 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -768.191628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.191628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.426395 (E_RNA) where: Base-Base interactions energy: -538.669 where: short stacking energy: -237.619 Base-Backbone interact. energy: -0.040 local terms energy: -230.717126 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -777.154017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.154017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.762338 (E_RNA) where: Base-Base interactions energy: -524.894 where: short stacking energy: -225.567 Base-Backbone interact. energy: -2.294 local terms energy: -253.575255 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -787.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.226577 (E_RNA) where: Base-Base interactions energy: -551.119 where: short stacking energy: -222.615 Base-Backbone interact. energy: -1.038 local terms energy: -236.069812 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 1.110 (S_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: 499 Temperature: 1.100000 Total energy: -704.400014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.285153 (E_RNA) where: Base-Base interactions energy: -473.209 where: short stacking energy: -203.640 Base-Backbone interact. energy: -0.353 local terms energy: -231.723073 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -642.805890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.805890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.627064 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -185.453 Base-Backbone interact. energy: -0.962 local terms energy: -205.853739 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. 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: -628.706018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.706018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.808450 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -174.001 Base-Backbone interact. energy: 0.831 local terms energy: -203.031720 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -618.527559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.527559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.499425 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -187.273 Base-Backbone interact. energy: -0.226 local terms energy: -203.394081 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. 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: -579.682822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269844 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.800 local terms energy: -201.687744 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -585.999120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973211 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -182.149 Base-Backbone interact. energy: 2.369 local terms energy: -186.082089 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -815.336076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.336076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.840220 (E_RNA) where: Base-Base interactions energy: -569.092 where: short stacking energy: -233.403 Base-Backbone interact. energy: 0.494 local terms energy: -248.242699 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -756.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.936472 (E_RNA) where: Base-Base interactions energy: -515.498 where: short stacking energy: -213.968 Base-Backbone interact. energy: 0.748 local terms energy: -243.186592 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -787.007580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.007580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.928558 (E_RNA) where: Base-Base interactions energy: -546.691 where: short stacking energy: -226.489 Base-Backbone interact. energy: -0.725 local terms energy: -241.512676 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -758.869660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.869660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.284864 (E_RNA) where: Base-Base interactions energy: -520.743 where: short stacking energy: -225.074 Base-Backbone interact. energy: -2.224 local terms energy: -237.317772 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 1.415 (S_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: 500 Temperature: 1.100000 Total energy: -651.444969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.444969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.778501 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -191.523 Base-Backbone interact. energy: 0.576 local terms energy: -219.342992 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -644.182361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.182361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.624743 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -198.021 Base-Backbone interact. energy: -1.385 local terms energy: -213.199162 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. 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: -627.682656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.682656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.268507 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -184.022 Base-Backbone interact. energy: -1.072 local terms energy: -193.189769 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -606.797585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131053 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.322 local terms energy: -210.727941 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -593.963381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670735 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.826 local terms energy: -187.755997 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -552.136705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231451 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.769 local terms energy: -183.735374 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -804.072344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.072344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.504428 (E_RNA) where: Base-Base interactions energy: -551.496 where: short stacking energy: -205.168 Base-Backbone interact. energy: -1.138 local terms energy: -251.870690 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -793.337973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.337973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.500455 (E_RNA) where: Base-Base interactions energy: -551.302 where: short stacking energy: -227.427 Base-Backbone interact. energy: -1.244 local terms energy: -242.954434 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -758.510168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.510168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316810 (E_RNA) where: Base-Base interactions energy: -516.904 where: short stacking energy: -227.168 Base-Backbone interact. energy: 1.236 local terms energy: -245.648492 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -751.453722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.453722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.852559 (E_RNA) where: Base-Base interactions energy: -513.198 where: short stacking energy: -213.113 Base-Backbone interact. energy: -0.484 local terms energy: -239.170325 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -653.681430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.681430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.535286 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -191.966 Base-Backbone interact. energy: -1.126 local terms energy: -217.620311 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -648.066553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.066553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.737921 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -192.718 Base-Backbone interact. energy: -0.366 local terms energy: -198.078461 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 1.671 (S_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: 501 Temperature: 1.200000 Total energy: -609.225168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548489 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.465 local terms energy: -197.664005 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -618.640272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.640272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.444270 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.834 local terms energy: -200.884528 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -593.247806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747649 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -182.509 Base-Backbone interact. energy: 0.835 local terms energy: -188.276618 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -579.146780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.146780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281870 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.896 local terms energy: -179.836534 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 35599184 moves confirmed later: 39091603 all moves confirmed: 74690787 percent of confirmed moves: 9.336348 current total energy: -755.243569 recalc. total energy: -755.243569 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 42973059 moves confirmed later: 48865988 all moves confirmed: 91839047 percent of confirmed moves: 11.479881 current total energy: -740.719277 recalc. total energy: -740.719277 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 45920149 moves confirmed later: 52859301 all moves confirmed: 98779450 percent of confirmed moves: 12.347431 current total energy: -701.018386 recalc. total energy: -701.018386 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 35192254 moves confirmed later: 38486577 all moves confirmed: 73678831 percent of confirmed moves: 9.209854 current total energy: -691.339289 recalc. total energy: -691.339289 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 43149859 moves confirmed later: 49167557 all moves confirmed: 92317416 percent of confirmed moves: 11.539677 current total energy: -579.913260 recalc. total energy: -579.913260 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 48640004 moves confirmed later: 56523593 all moves confirmed: 105163597 percent of confirmed moves: 13.145450 current total energy: -580.058215 recalc. total energy: -580.058215 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 37043424 moves confirmed later: 40870897 all moves confirmed: 77914321 percent of confirmed moves: 9.739290 current total energy: -502.265037 recalc. total energy: -502.265037 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 44942408 moves confirmed later: 51441682 all moves confirmed: 96384090 percent of confirmed moves: 12.048011 current total energy: -500.411667 recalc. total energy: -500.411667 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 46529997 moves confirmed later: 53664695 all moves confirmed: 100194692 percent of confirmed moves: 12.524337 current total energy: -511.253421 recalc. total energy: -511.253421 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39862001 moves confirmed later: 44735011 all moves confirmed: 84597012 percent of confirmed moves: 10.574627 current total energy: -474.410599 recalc. total energy: -474.410599 Time of doing 8000000 iterations: 11009.116 seconds